2-amino-2-methylpropane-1,3-diol;2-[bis[(4-ethenylphenyl)methyl]amino]-2-methylpropane-1,3-diol;1-(chloromethyl)-4-ethenylbenzene

C35H47ClN2O4 — CID 160758436

IUPAC2-amino-2-methylpropane-1,3-diol;2-[bis[(4-ethenylphenyl)methyl]amino]-2-methylpropane-1,3-diol;1-(chloromethyl)-4-ethenylbenzene
SMILESC=Cc1ccc(CCl)cc1.C=Cc1ccc(CN(Cc2ccc(C=C)cc2)C(C)(CO)CO)cc1.CC(N)(CO)CO
InChIInChI=1S/C22H27NO2.C9H9Cl.C4H11NO2/c1-4-18-6-10-20(11-7-18)14-23(22(3,16-24)17-25)15-21-12-8-19(5-2)9-13-21;1-2-8-3-5-9(7-10)6-4-8;1-4(5,2-6)3-7/h4-13,24-25H,1-2,14-17H2,3H3;2-6H,1,7H2;6-7H,2-3,5H2,1H3
InChIKeyRXSUSBLFLZYQHG-UHFFFAOYSA-N
MW595.22 g/mol
LogP5.47
Rot. Bonds13

About 2-amino-2-methylpropane-1,3-diol;2-[bis[(4-ethenylphenyl)methyl]amino]-2-methylpropane-1,3-diol;1-(chloromethyl)-4-ethenylbenzene

2-amino-2-methylpropane-1,3-diol;2-[bis[(4-ethenylphenyl)methyl]amino]-2-methylpropane-1,3-diol;1-(chloromethyl)-4-ethenylbenzene (PubChem CID 160758436) has the molecular formula C35H47ClN2O4 and a molecular weight of 595.22 g/mol. Its IUPAC name is 2-amino-2-methylpropane-1,3-diol;2-[bis[(4-ethenylphenyl)methyl]amino]-2-methylpropane-1,3-diol;1-(chloromethyl)-4-ethenylbenzene.

Molecular Properties

Compound Name2-amino-2-methylpropane-1,3-diol;2-[bis[(4-ethenylphenyl)methyl]amino]-2-methylpropane-1,3-diol;1-(chloromethyl)-4-ethenylbenzene
PubChem CID160758436
Molecular FormulaC35H47ClN2O4
Molecular Weight595.22 g/mol
Exact Mass594.32
IUPAC Name2-amino-2-methylpropane-1,3-diol;2-[bis[(4-ethenylphenyl)methyl]amino]-2-methylpropane-1,3-diol;1-(chloromethyl)-4-ethenylbenzene
SMILESC=Cc1ccc(CCl)cc1.C=Cc1ccc(CN(Cc2ccc(C=C)cc2)C(C)(CO)CO)cc1.CC(N)(CO)CO
InChIInChI=1S/C22H27NO2.C9H9Cl.C4H11NO2/c1-4-18-6-10-20(11-7-18)14-23(22(3,16-24)17-25)15-21-12-8-19(5-2)9-13-21;1-2-8-3-5-9(7-10)6-4-8;1-4(5,2-6)3-7/h4-13,24-25H,1-2,14-17H2,3H3;2-6H,1,7H2;6-7H,2-3,5H2,1H3
InChIKeyRXSUSBLFLZYQHG-UHFFFAOYSA-N
XLogP5.47
TPSA110.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.22
LogP ≤ 55.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(chloromethyl)-4-ethenylbenzene;phosphane
CID 87786462
1-aminopropan-2-ol;1-[bis[(4-ethenylphenyl)methyl]amino]propan-2-ol;1-(chloromethyl)-4-ethenylbenzene
CID 158075036
1-(chloromethyl)-4-ethenylbenzene;1-ethenyl-4-methylbenzene
CID 21201014
tert-butyl(dimethyl)silane;(4-ethenylphenyl)methanol
CID 175113696
N,N-bis[tert-butyl(dimethyl)silyl]-1-(4-ethenylphenyl)methanamine
CID 66742780
1-[(4-ethenylphenyl)methyl]-1-methylurea
CID 91376596
2-(4-ethenylphenyl)propan-2-amine;hydrochloride
CID 173390988
N'-[(4-ethenylphenyl)methyl]-N'-(1,2,2-trimethoxy-1-silylpropyl)ethane-1,2-diamine;hydrochloride
CID 174598826
2-[4-(chloromethyl)phenyl]propan-2-amine
CID 59036777
2-[[4-(4-ethenylphenyl)phenyl]methyl-(2-hydroxyethyl)amino]ethanol
CID 23569814
1-(2-chloropropan-2-yl)-4-ethenylbenzene
CID 19761581
N-[(4-ethenylphenyl)methyl]-N-(2-hydroxyethyl)acetamide;methane
CID 159473718

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methylpropane-1,3-diol;2-[bis[(4-ethenylphenyl)methyl]amino]-2-methylpropane-1,3-diol;1-(chloromethyl)-4-ethenylbenzene?
The IUPAC name of 2-amino-2-methylpropane-1,3-diol;2-[bis[(4-ethenylphenyl)methyl]amino]-2-methylpropane-1,3-diol;1-(chloromethyl)-4-ethenylbenzene (CID 160758436) is 2-amino-2-methylpropane-1,3-diol;2-[bis[(4-ethenylphenyl)methyl]amino]-2-methylpropane-1,3-diol;1-(chloromethyl)-4-ethenylbenzene.
What is the SMILES notation for 2-amino-2-methylpropane-1,3-diol;2-[bis[(4-ethenylphenyl)methyl]amino]-2-methylpropane-1,3-diol;1-(chloromethyl)-4-ethenylbenzene?
The canonical SMILES for 2-amino-2-methylpropane-1,3-diol;2-[bis[(4-ethenylphenyl)methyl]amino]-2-methylpropane-1,3-diol;1-(chloromethyl)-4-ethenylbenzene is C=Cc1ccc(CCl)cc1.C=Cc1ccc(CN(Cc2ccc(C=C)cc2)C(C)(CO)CO)cc1.CC(N)(CO)CO.
What is the InChIKey of 2-amino-2-methylpropane-1,3-diol;2-[bis[(4-ethenylphenyl)methyl]amino]-2-methylpropane-1,3-diol;1-(chloromethyl)-4-ethenylbenzene?
The InChIKey is RXSUSBLFLZYQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2.C9H9Cl.C4H11NO2/c1-4-18-6-10-20(11-7-18)14-23(22(3,16-24)17-25)15-21-12-8-19(5-2)9-13-21;1-2-8-3-5-9(7-10)6-4-8;1-4(5,2-6)3-7/h4-13,24-25H,1-2,14-17H2,3H3;2-6H,1,7H2;6-7H,2-3,5H2,1H3.
What are the key properties of 2-amino-2-methylpropane-1,3-diol;2-[bis[(4-ethenylphenyl)methyl]amino]-2-methylpropane-1,3-diol;1-(chloromethyl)-4-ethenylbenzene?
2-amino-2-methylpropane-1,3-diol;2-[bis[(4-ethenylphenyl)methyl]amino]-2-methylpropane-1,3-diol;1-(chloromethyl)-4-ethenylbenzene has a molecular weight of 595.22 g/mol, XLogP of 5.47, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methylpropane-1,3-diol;2-[bis[(4-ethenylphenyl)methyl]amino]-2-methylpropane-1,3-diol;1-(chloromethyl)-4-ethenylbenzene is sourced from PubChem (CID 160758436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).