6-[3,5-bis(6-amino-2-methylheptan-2-yl)phenyl]-6-methylheptan-2-amine

C30H57N3 — CID 70151483

IUPAC6-[3,5-bis(6-amino-2-methylheptan-2-yl)phenyl]-6-methylheptan-2-amine
SMILESCC(N)CCCC(C)(C)c1cc(C(C)(C)CCCC(C)N)cc(C(C)(C)CCCC(C)N)c1
InChIInChI=1S/C30H57N3/c1-22(31)13-10-16-28(4,5)25-19-26(29(6,7)17-11-14-23(2)32)21-27(20-25)30(8,9)18-12-15-24(3)33/h19-24H,10-18,31-33H2,1-9H3
InChIKeyPATRLTAGTRBJBF-UHFFFAOYSA-N
MW459.81 g/mol
LogP7.07
Rot. Bonds15

About 6-[3,5-bis(6-amino-2-methylheptan-2-yl)phenyl]-6-methylheptan-2-amine

6-[3,5-bis(6-amino-2-methylheptan-2-yl)phenyl]-6-methylheptan-2-amine (PubChem CID 70151483) has the molecular formula C30H57N3 and a molecular weight of 459.81 g/mol. Its IUPAC name is 6-[3,5-bis(6-amino-2-methylheptan-2-yl)phenyl]-6-methylheptan-2-amine.

Molecular Properties

Compound Name6-[3,5-bis(6-amino-2-methylheptan-2-yl)phenyl]-6-methylheptan-2-amine
PubChem CID70151483
Molecular FormulaC30H57N3
Molecular Weight459.81 g/mol
Exact Mass459.46
IUPAC Name6-[3,5-bis(6-amino-2-methylheptan-2-yl)phenyl]-6-methylheptan-2-amine
SMILESCC(N)CCCC(C)(C)c1cc(C(C)(C)CCCC(C)N)cc(C(C)(C)CCCC(C)N)c1
InChIInChI=1S/C30H57N3/c1-22(31)13-10-16-28(4,5)25-19-26(29(6,7)17-11-14-23(2)32)21-27(20-25)30(8,9)18-12-15-24(3)33/h19-24H,10-18,31-33H2,1-9H3
InChIKeyPATRLTAGTRBJBF-UHFFFAOYSA-N
XLogP7.07
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.81
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3,5-bis(6-amino-2-methylheptan-2-yl)phenyl]-6-methylheptan-2-amine?
The IUPAC name of 6-[3,5-bis(6-amino-2-methylheptan-2-yl)phenyl]-6-methylheptan-2-amine (CID 70151483) is 6-[3,5-bis(6-amino-2-methylheptan-2-yl)phenyl]-6-methylheptan-2-amine.
What is the SMILES notation for 6-[3,5-bis(6-amino-2-methylheptan-2-yl)phenyl]-6-methylheptan-2-amine?
The canonical SMILES for 6-[3,5-bis(6-amino-2-methylheptan-2-yl)phenyl]-6-methylheptan-2-amine is CC(N)CCCC(C)(C)c1cc(C(C)(C)CCCC(C)N)cc(C(C)(C)CCCC(C)N)c1.
What is the InChIKey of 6-[3,5-bis(6-amino-2-methylheptan-2-yl)phenyl]-6-methylheptan-2-amine?
The InChIKey is PATRLTAGTRBJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57N3/c1-22(31)13-10-16-28(4,5)25-19-26(29(6,7)17-11-14-23(2)32)21-27(20-25)30(8,9)18-12-15-24(3)33/h19-24H,10-18,31-33H2,1-9H3.
What are the key properties of 6-[3,5-bis(6-amino-2-methylheptan-2-yl)phenyl]-6-methylheptan-2-amine?
6-[3,5-bis(6-amino-2-methylheptan-2-yl)phenyl]-6-methylheptan-2-amine has a molecular weight of 459.81 g/mol, XLogP of 7.07, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-bis(6-amino-2-methylheptan-2-yl)phenyl]-6-methylheptan-2-amine is sourced from PubChem (CID 70151483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).