1-[2-[(4-tert-butylphenyl)methyl]prop-2-enylamino]propan-2-ol

C17H27NO — CID 155908446

IUPAC1-[2-[(4-tert-butylphenyl)methyl]prop-2-enylamino]propan-2-ol
SMILESC=C(CNCC(C)O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H27NO/c1-13(11-18-12-14(2)19)10-15-6-8-16(9-7-15)17(3,4)5/h6-9,14,18-19H,1,10-12H2,2-5H3
InChIKeyOEQAPPBOOZWSAV-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.05
Rot. Bonds6

About 1-[2-[(4-tert-butylphenyl)methyl]prop-2-enylamino]propan-2-ol

1-[2-[(4-tert-butylphenyl)methyl]prop-2-enylamino]propan-2-ol (PubChem CID 155908446) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-[2-[(4-tert-butylphenyl)methyl]prop-2-enylamino]propan-2-ol.

Molecular Properties

Compound Name1-[2-[(4-tert-butylphenyl)methyl]prop-2-enylamino]propan-2-ol
PubChem CID155908446
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name1-[2-[(4-tert-butylphenyl)methyl]prop-2-enylamino]propan-2-ol
SMILESC=C(CNCC(C)O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H27NO/c1-13(11-18-12-14(2)19)10-15-6-8-16(9-7-15)17(3,4)5/h6-9,14,18-19H,1,10-12H2,2-5H3
InChIKeyOEQAPPBOOZWSAV-UHFFFAOYSA-N
XLogP3.05
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(4-tert-butylphenyl)methylamino]propan-2-ol
CID 39244971
1-tert-butyl-4-[2-(chloromethyl)prop-2-enyl]benzene
CID 14879909
1-[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]propan-2-ol
CID 82313601
1-(2-bromoprop-2-enyl)-4-tert-butylbenzene
CID 2756861
4-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol
CID 66090620
5-(4-tert-butylphenyl)-4-methylpentan-2-ol
CID 64719679
1-(butan-2-ylamino)-3-(4-tert-butylphenyl)propan-2-one
CID 116556209
5-amino-1-(4-tert-butylphenyl)hexan-2-one
CID 116571711
N-[3-(4-tert-butylphenyl)propyl]-2-methylpropan-1-amine
CID 63498667
1-N-[(4-tert-butylphenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913292
1-[(4-methylphenyl)methylamino]propan-2-ol;hydrochloride
CID 17290382
N-[(4-tert-butylphenyl)methyl]-2,2-difluoroethanamine
CID 115405867

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-tert-butylphenyl)methyl]prop-2-enylamino]propan-2-ol?
The IUPAC name of 1-[2-[(4-tert-butylphenyl)methyl]prop-2-enylamino]propan-2-ol (CID 155908446) is 1-[2-[(4-tert-butylphenyl)methyl]prop-2-enylamino]propan-2-ol.
What is the SMILES notation for 1-[2-[(4-tert-butylphenyl)methyl]prop-2-enylamino]propan-2-ol?
The canonical SMILES for 1-[2-[(4-tert-butylphenyl)methyl]prop-2-enylamino]propan-2-ol is C=C(CNCC(C)O)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[2-[(4-tert-butylphenyl)methyl]prop-2-enylamino]propan-2-ol?
The InChIKey is OEQAPPBOOZWSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-13(11-18-12-14(2)19)10-15-6-8-16(9-7-15)17(3,4)5/h6-9,14,18-19H,1,10-12H2,2-5H3.
What are the key properties of 1-[2-[(4-tert-butylphenyl)methyl]prop-2-enylamino]propan-2-ol?
1-[2-[(4-tert-butylphenyl)methyl]prop-2-enylamino]propan-2-ol has a molecular weight of 261.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-tert-butylphenyl)methyl]prop-2-enylamino]propan-2-ol is sourced from PubChem (CID 155908446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).