1-[2-amino-5-[1-[4-amino-3-(1-hydroxy-2-methylpentyl)phenyl]-2-methylpentyl]phenyl]-2-methylpentan-1-ol

C30H48N2O2 — CID 89000820

IUPAC1-[2-amino-5-[1-[4-amino-3-(1-hydroxy-2-methylpentyl)phenyl]-2-methylpentyl]phenyl]-2-methylpentan-1-ol
SMILESCCCC(C)C(O)c1cc(C(c2ccc(N)c(C(O)C(C)CCC)c2)C(C)CCC)ccc1N
InChIInChI=1S/C30H48N2O2/c1-7-10-19(4)28(22-13-15-26(31)24(17-22)29(33)20(5)11-8-2)23-14-16-27(32)25(18-23)30(34)21(6)12-9-3/h13-21,28-30,33-34H,7-12,31-32H2,1-6H3
InChIKeyHXRWUHLJDWCRSM-UHFFFAOYSA-N
MW468.73 g/mol
LogP7.36
Rot. Bonds13

About 1-[2-amino-5-[1-[4-amino-3-(1-hydroxy-2-methylpentyl)phenyl]-2-methylpentyl]phenyl]-2-methylpentan-1-ol

1-[2-amino-5-[1-[4-amino-3-(1-hydroxy-2-methylpentyl)phenyl]-2-methylpentyl]phenyl]-2-methylpentan-1-ol (PubChem CID 89000820) has the molecular formula C30H48N2O2 and a molecular weight of 468.73 g/mol. Its IUPAC name is 1-[2-amino-5-[1-[4-amino-3-(1-hydroxy-2-methylpentyl)phenyl]-2-methylpentyl]phenyl]-2-methylpentan-1-ol.

Molecular Properties

Compound Name1-[2-amino-5-[1-[4-amino-3-(1-hydroxy-2-methylpentyl)phenyl]-2-methylpentyl]phenyl]-2-methylpentan-1-ol
PubChem CID89000820
Molecular FormulaC30H48N2O2
Molecular Weight468.73 g/mol
Exact Mass468.37
IUPAC Name1-[2-amino-5-[1-[4-amino-3-(1-hydroxy-2-methylpentyl)phenyl]-2-methylpentyl]phenyl]-2-methylpentan-1-ol
SMILESCCCC(C)C(O)c1cc(C(c2ccc(N)c(C(O)C(C)CCC)c2)C(C)CCC)ccc1N
InChIInChI=1S/C30H48N2O2/c1-7-10-19(4)28(22-13-15-26(31)24(17-22)29(33)20(5)11-8-2)23-14-16-27(32)25(18-23)30(34)21(6)12-9-3/h13-21,28-30,33-34H,7-12,31-32H2,1-6H3
InChIKeyHXRWUHLJDWCRSM-UHFFFAOYSA-N
XLogP7.36
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.73
LogP ≤ 57.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-5-propan-2-ylphenyl)butane-1,2,4-triol
CID 171872717
5-[1-(3-amino-4-propan-2-ylphenyl)-2-methylhexyl]-2-propan-2-ylaniline
CID 158317469
ethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate
CID 171866516
1-(2-chlorophenyl)-2-methylpentan-1-ol
CID 63902435
1-(4-chloro-3-methoxyphenyl)-2-methylpentan-1-ol
CID 79697692
1-(3-chloro-4-methoxyphenyl)-2-methylpentan-1-ol
CID 61100359
1-(3,5-dimethylphenyl)-2-methylpentan-1-ol
CID 63901831
1-(5-amino-1H-pyrazol-4-yl)-2-methylpentan-1-ol
CID 107892925
2-methyl-1-(4-methyl-3-phosphanylphenyl)pentan-1-ol
CID 176967790
1-(4-amino-3-methylphenyl)butan-1-ol
CID 164664307
2-(1-aminobutyl)-4-ethylaniline
CID 83987997
1-(2-iodophenyl)-2-methylpentan-1-ol
CID 107894745

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[1-[4-amino-3-(1-hydroxy-2-methylpentyl)phenyl]-2-methylpentyl]phenyl]-2-methylpentan-1-ol?
The IUPAC name of 1-[2-amino-5-[1-[4-amino-3-(1-hydroxy-2-methylpentyl)phenyl]-2-methylpentyl]phenyl]-2-methylpentan-1-ol (CID 89000820) is 1-[2-amino-5-[1-[4-amino-3-(1-hydroxy-2-methylpentyl)phenyl]-2-methylpentyl]phenyl]-2-methylpentan-1-ol.
What is the SMILES notation for 1-[2-amino-5-[1-[4-amino-3-(1-hydroxy-2-methylpentyl)phenyl]-2-methylpentyl]phenyl]-2-methylpentan-1-ol?
The canonical SMILES for 1-[2-amino-5-[1-[4-amino-3-(1-hydroxy-2-methylpentyl)phenyl]-2-methylpentyl]phenyl]-2-methylpentan-1-ol is CCCC(C)C(O)c1cc(C(c2ccc(N)c(C(O)C(C)CCC)c2)C(C)CCC)ccc1N.
What is the InChIKey of 1-[2-amino-5-[1-[4-amino-3-(1-hydroxy-2-methylpentyl)phenyl]-2-methylpentyl]phenyl]-2-methylpentan-1-ol?
The InChIKey is HXRWUHLJDWCRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O2/c1-7-10-19(4)28(22-13-15-26(31)24(17-22)29(33)20(5)11-8-2)23-14-16-27(32)25(18-23)30(34)21(6)12-9-3/h13-21,28-30,33-34H,7-12,31-32H2,1-6H3.
What are the key properties of 1-[2-amino-5-[1-[4-amino-3-(1-hydroxy-2-methylpentyl)phenyl]-2-methylpentyl]phenyl]-2-methylpentan-1-ol?
1-[2-amino-5-[1-[4-amino-3-(1-hydroxy-2-methylpentyl)phenyl]-2-methylpentyl]phenyl]-2-methylpentan-1-ol has a molecular weight of 468.73 g/mol, XLogP of 7.36, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-[1-[4-amino-3-(1-hydroxy-2-methylpentyl)phenyl]-2-methylpentyl]phenyl]-2-methylpentan-1-ol is sourced from PubChem (CID 89000820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).