(2S)-4-[[(5-amino-3,3,5-trimethylhex-1-en-2-yl)amino]methyl]-2-methylhex-5-en-1-ol

C17H34N2O — CID 146359257

IUPAC(2S)-4-[[(5-amino-3,3,5-trimethylhex-1-en-2-yl)amino]methyl]-2-methylhex-5-en-1-ol
SMILESC=CC(CNC(=C)C(C)(C)CC(C)(C)N)C[C@H](C)CO
InChIInChI=1S/C17H34N2O/c1-8-15(9-13(2)11-20)10-19-14(3)16(4,5)12-17(6,7)18/h8,13,15,19-20H,1,3,9-12,18H2,2,4-7H3/t13-,15?/m0/s1
InChIKeyNKNDADIUXBEDQV-CFMCSPIPSA-N
MW282.47 g/mol
LogP3.06
Rot. Bonds10

About (2S)-4-[[(5-amino-3,3,5-trimethylhex-1-en-2-yl)amino]methyl]-2-methylhex-5-en-1-ol

(2S)-4-[[(5-amino-3,3,5-trimethylhex-1-en-2-yl)amino]methyl]-2-methylhex-5-en-1-ol (PubChem CID 146359257) has the molecular formula C17H34N2O and a molecular weight of 282.47 g/mol. Its IUPAC name is (2S)-4-[[(5-amino-3,3,5-trimethylhex-1-en-2-yl)amino]methyl]-2-methylhex-5-en-1-ol.

Molecular Properties

Compound Name(2S)-4-[[(5-amino-3,3,5-trimethylhex-1-en-2-yl)amino]methyl]-2-methylhex-5-en-1-ol
PubChem CID146359257
Molecular FormulaC17H34N2O
Molecular Weight282.47 g/mol
Exact Mass282.27
IUPAC Name(2S)-4-[[(5-amino-3,3,5-trimethylhex-1-en-2-yl)amino]methyl]-2-methylhex-5-en-1-ol
SMILESC=CC(CNC(=C)C(C)(C)CC(C)(C)N)C[C@H](C)CO
InChIInChI=1S/C17H34N2O/c1-8-15(9-13(2)11-20)10-19-14(3)16(4,5)12-17(6,7)18/h8,13,15,19-20H,1,3,9-12,18H2,2,4-7H3/t13-,15?/m0/s1
InChIKeyNKNDADIUXBEDQV-CFMCSPIPSA-N
XLogP3.06
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(5-amino-3,3,5-trimethylhex-1-en-2-yl)amino]methyl]-2-methylhex-5-en-1-ol?
The IUPAC name of (2S)-4-[[(5-amino-3,3,5-trimethylhex-1-en-2-yl)amino]methyl]-2-methylhex-5-en-1-ol (CID 146359257) is (2S)-4-[[(5-amino-3,3,5-trimethylhex-1-en-2-yl)amino]methyl]-2-methylhex-5-en-1-ol.
What is the SMILES notation for (2S)-4-[[(5-amino-3,3,5-trimethylhex-1-en-2-yl)amino]methyl]-2-methylhex-5-en-1-ol?
The canonical SMILES for (2S)-4-[[(5-amino-3,3,5-trimethylhex-1-en-2-yl)amino]methyl]-2-methylhex-5-en-1-ol is C=CC(CNC(=C)C(C)(C)CC(C)(C)N)C[C@H](C)CO.
What is the InChIKey of (2S)-4-[[(5-amino-3,3,5-trimethylhex-1-en-2-yl)amino]methyl]-2-methylhex-5-en-1-ol?
The InChIKey is NKNDADIUXBEDQV-CFMCSPIPSA-N. The full InChI is InChI=1S/C17H34N2O/c1-8-15(9-13(2)11-20)10-19-14(3)16(4,5)12-17(6,7)18/h8,13,15,19-20H,1,3,9-12,18H2,2,4-7H3/t13-,15?/m0/s1.
What are the key properties of (2S)-4-[[(5-amino-3,3,5-trimethylhex-1-en-2-yl)amino]methyl]-2-methylhex-5-en-1-ol?
(2S)-4-[[(5-amino-3,3,5-trimethylhex-1-en-2-yl)amino]methyl]-2-methylhex-5-en-1-ol has a molecular weight of 282.47 g/mol, XLogP of 3.06, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(5-amino-3,3,5-trimethylhex-1-en-2-yl)amino]methyl]-2-methylhex-5-en-1-ol is sourced from PubChem (CID 146359257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).