(2S)-N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-methylhexan-1-amine

C15H28N2 — CID 70814736

IUPAC(2S)-N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-methylhexan-1-amine
SMILESCCCC[C@H](C)CNCC1=CCC(CN)C=C1
InChIInChI=1S/C15H28N2/c1-3-4-5-13(2)11-17-12-15-8-6-14(10-16)7-9-15/h6,8-9,13-14,17H,3-5,7,10-12,16H2,1-2H3/t13-,14?/m0/s1
InChIKeyLCQCZYVMIKKQCE-LSLKUGRBSA-N
MW236.40 g/mol
LogP2.86
Rot. Bonds8

About (2S)-N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-methylhexan-1-amine

(2S)-N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-methylhexan-1-amine (PubChem CID 70814736) has the molecular formula C15H28N2 and a molecular weight of 236.40 g/mol. Its IUPAC name is (2S)-N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-methylhexan-1-amine.

Molecular Properties

Compound Name(2S)-N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-methylhexan-1-amine
PubChem CID70814736
Molecular FormulaC15H28N2
Molecular Weight236.40 g/mol
Exact Mass236.23
IUPAC Name(2S)-N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-methylhexan-1-amine
SMILESCCCC[C@H](C)CNCC1=CCC(CN)C=C1
InChIInChI=1S/C15H28N2/c1-3-4-5-13(2)11-17-12-15-8-6-14(10-16)7-9-15/h6,8-9,13-14,17H,3-5,7,10-12,16H2,1-2H3/t13-,14?/m0/s1
InChIKeyLCQCZYVMIKKQCE-LSLKUGRBSA-N
XLogP2.86
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-methylhexan-1-amine?
The IUPAC name of (2S)-N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-methylhexan-1-amine (CID 70814736) is (2S)-N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-methylhexan-1-amine.
What is the SMILES notation for (2S)-N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-methylhexan-1-amine?
The canonical SMILES for (2S)-N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-methylhexan-1-amine is CCCC[C@H](C)CNCC1=CCC(CN)C=C1.
What is the InChIKey of (2S)-N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-methylhexan-1-amine?
The InChIKey is LCQCZYVMIKKQCE-LSLKUGRBSA-N. The full InChI is InChI=1S/C15H28N2/c1-3-4-5-13(2)11-17-12-15-8-6-14(10-16)7-9-15/h6,8-9,13-14,17H,3-5,7,10-12,16H2,1-2H3/t13-,14?/m0/s1.
What are the key properties of (2S)-N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-methylhexan-1-amine?
(2S)-N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-methylhexan-1-amine has a molecular weight of 236.40 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-methylhexan-1-amine is sourced from PubChem (CID 70814736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).