3-[(butan-2-ylideneamino)methyl]-3,5,5-trimethylcyclohexan-1-amine

C14H28N2 — CID 101150455

IUPAC3-[(butan-2-ylideneamino)methyl]-3,5,5-trimethylcyclohexan-1-amine
SMILESCC/C(C)=N/CC1(C)CC(N)CC(C)(C)C1
InChIInChI=1S/C14H28N2/c1-6-11(2)16-10-14(5)8-12(15)7-13(3,4)9-14/h12H,6-10,15H2,1-5H3/b16-11+
InChIKeyHNRQAVVXGMOXHO-LFIBNONCSA-N
MW224.39 g/mol
LogP3.40
Rot. Bonds3

About 3-[(butan-2-ylideneamino)methyl]-3,5,5-trimethylcyclohexan-1-amine

3-[(butan-2-ylideneamino)methyl]-3,5,5-trimethylcyclohexan-1-amine (PubChem CID 101150455) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 3-[(butan-2-ylideneamino)methyl]-3,5,5-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name3-[(butan-2-ylideneamino)methyl]-3,5,5-trimethylcyclohexan-1-amine
PubChem CID101150455
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC Name3-[(butan-2-ylideneamino)methyl]-3,5,5-trimethylcyclohexan-1-amine
SMILESCC/C(C)=N/CC1(C)CC(N)CC(C)(C)C1
InChIInChI=1S/C14H28N2/c1-6-11(2)16-10-14(5)8-12(15)7-13(3,4)9-14/h12H,6-10,15H2,1-5H3/b16-11+
InChIKeyHNRQAVVXGMOXHO-LFIBNONCSA-N
XLogP3.40
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methanamine;3,3,5,5-tetramethylcyclohexan-1-amine
CID 144937485
(5-amino-1,3,3-trimethylcyclohexyl)methylcarbamic acid
CID 70316009
3-ethyl-3-methylcyclobutan-1-amine
CID 121388624
3,3-dimethylcyclobutan-1-amine
CID 14988402
1,5-bis(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 21323851
3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;dimethyl (Z)-but-2-enedioate
CID 6442112
3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanoic acid
CID 56842384
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;hydrate
CID 156767623
acetic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 160785283
3-(aminomethyl)-3-ethyl-5,5-dimethylcyclohexan-1-amine
CID 123365442
4-amino-1-[(5-amino-1,3,3-trimethylcyclohexyl)methyl]pyrrolidin-2-one
CID 168698669
ethane-1,2-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 88640831

Frequently Asked Questions

What is the IUPAC name of 3-[(butan-2-ylideneamino)methyl]-3,5,5-trimethylcyclohexan-1-amine?
The IUPAC name of 3-[(butan-2-ylideneamino)methyl]-3,5,5-trimethylcyclohexan-1-amine (CID 101150455) is 3-[(butan-2-ylideneamino)methyl]-3,5,5-trimethylcyclohexan-1-amine.
What is the SMILES notation for 3-[(butan-2-ylideneamino)methyl]-3,5,5-trimethylcyclohexan-1-amine?
The canonical SMILES for 3-[(butan-2-ylideneamino)methyl]-3,5,5-trimethylcyclohexan-1-amine is CC/C(C)=N/CC1(C)CC(N)CC(C)(C)C1.
What is the InChIKey of 3-[(butan-2-ylideneamino)methyl]-3,5,5-trimethylcyclohexan-1-amine?
The InChIKey is HNRQAVVXGMOXHO-LFIBNONCSA-N. The full InChI is InChI=1S/C14H28N2/c1-6-11(2)16-10-14(5)8-12(15)7-13(3,4)9-14/h12H,6-10,15H2,1-5H3/b16-11+.
What are the key properties of 3-[(butan-2-ylideneamino)methyl]-3,5,5-trimethylcyclohexan-1-amine?
3-[(butan-2-ylideneamino)methyl]-3,5,5-trimethylcyclohexan-1-amine has a molecular weight of 224.39 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(butan-2-ylideneamino)methyl]-3,5,5-trimethylcyclohexan-1-amine is sourced from PubChem (CID 101150455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).