N'-[(2S)-4-(4,4-dimethylcyclohexa-1,5-dien-1-yl)butan-2-yl]-N'-propylmethanediamine

C16H30N2 — CID 139470679

IUPACN'-[(2S)-4-(4,4-dimethylcyclohexa-1,5-dien-1-yl)butan-2-yl]-N'-propylmethanediamine
SMILESCCCN(CN)[C@@H](C)CCC1=CCC(C)(C)C=C1
InChIInChI=1S/C16H30N2/c1-5-12-18(13-17)14(2)6-7-15-8-10-16(3,4)11-9-15/h8-10,14H,5-7,11-13,17H2,1-4H3/t14-/m0/s1
InChIKeyPQCKYSNJGLOEFX-AWEZNQCLSA-N
MW250.43 g/mol
LogP3.70
Rot. Bonds7

About N'-[(2S)-4-(4,4-dimethylcyclohexa-1,5-dien-1-yl)butan-2-yl]-N'-propylmethanediamine

N'-[(2S)-4-(4,4-dimethylcyclohexa-1,5-dien-1-yl)butan-2-yl]-N'-propylmethanediamine (PubChem CID 139470679) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is N'-[(2S)-4-(4,4-dimethylcyclohexa-1,5-dien-1-yl)butan-2-yl]-N'-propylmethanediamine.

Molecular Properties

Compound NameN'-[(2S)-4-(4,4-dimethylcyclohexa-1,5-dien-1-yl)butan-2-yl]-N'-propylmethanediamine
PubChem CID139470679
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC NameN'-[(2S)-4-(4,4-dimethylcyclohexa-1,5-dien-1-yl)butan-2-yl]-N'-propylmethanediamine
SMILESCCCN(CN)[C@@H](C)CCC1=CCC(C)(C)C=C1
InChIInChI=1S/C16H30N2/c1-5-12-18(13-17)14(2)6-7-15-8-10-16(3,4)11-9-15/h8-10,14H,5-7,11-13,17H2,1-4H3/t14-/m0/s1
InChIKeyPQCKYSNJGLOEFX-AWEZNQCLSA-N
XLogP3.70
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,3-diethyl-N,N,1,6-tetramethyl-4-methylidene-5-prop-1-enyl-2H-pyridin-2-amine
CID 123966498
3-N-[(2E)-2,3-ditert-butylpenta-2,4-dienyl]-3-N,4-dimethylpent-4-ene-1,1,3-triamine
CID 129054006
1-[2-(2-aminoethyl)-6-ethyl-5-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-3,4-dihydro-2H-pyridin-1-yl]ethenamine
CID 155001968
1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-N',N'-dimethylmethanediamine
CID 163541583

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-4-(4,4-dimethylcyclohexa-1,5-dien-1-yl)butan-2-yl]-N'-propylmethanediamine?
The IUPAC name of N'-[(2S)-4-(4,4-dimethylcyclohexa-1,5-dien-1-yl)butan-2-yl]-N'-propylmethanediamine (CID 139470679) is N'-[(2S)-4-(4,4-dimethylcyclohexa-1,5-dien-1-yl)butan-2-yl]-N'-propylmethanediamine.
What is the SMILES notation for N'-[(2S)-4-(4,4-dimethylcyclohexa-1,5-dien-1-yl)butan-2-yl]-N'-propylmethanediamine?
The canonical SMILES for N'-[(2S)-4-(4,4-dimethylcyclohexa-1,5-dien-1-yl)butan-2-yl]-N'-propylmethanediamine is CCCN(CN)[C@@H](C)CCC1=CCC(C)(C)C=C1.
What is the InChIKey of N'-[(2S)-4-(4,4-dimethylcyclohexa-1,5-dien-1-yl)butan-2-yl]-N'-propylmethanediamine?
The InChIKey is PQCKYSNJGLOEFX-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H30N2/c1-5-12-18(13-17)14(2)6-7-15-8-10-16(3,4)11-9-15/h8-10,14H,5-7,11-13,17H2,1-4H3/t14-/m0/s1.
What are the key properties of N'-[(2S)-4-(4,4-dimethylcyclohexa-1,5-dien-1-yl)butan-2-yl]-N'-propylmethanediamine?
N'-[(2S)-4-(4,4-dimethylcyclohexa-1,5-dien-1-yl)butan-2-yl]-N'-propylmethanediamine has a molecular weight of 250.43 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-4-(4,4-dimethylcyclohexa-1,5-dien-1-yl)butan-2-yl]-N'-propylmethanediamine is sourced from PubChem (CID 139470679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).