(1Z)-N,N-dimethylbuta-1,3-dien-1-amine;ethane;1-methylazepane

C17H38N2 — CID 143599664

IUPAC(1Z)-N,N-dimethylbuta-1,3-dien-1-amine;ethane;1-methylazepane
SMILESC=C/C=C\N(C)C.CC.CC.CN1CCCCCC1
InChIInChI=1S/C7H15N.C6H11N.2C2H6/c1-8-6-4-2-3-5-7-8;1-4-5-6-7(2)3;2*1-2/h2-7H2,1H3;4-6H,1H2,2-3H3;2*1-2H3/b;6-5-;;
InChIKeyHMXRTMXXCJIUGX-IMZIEXLQSA-N
MW270.50 g/mol
LogP4.79
Rot. Bonds2

About (1Z)-N,N-dimethylbuta-1,3-dien-1-amine;ethane;1-methylazepane

(1Z)-N,N-dimethylbuta-1,3-dien-1-amine;ethane;1-methylazepane (PubChem CID 143599664) has the molecular formula C17H38N2 and a molecular weight of 270.50 g/mol. Its IUPAC name is (1Z)-N,N-dimethylbuta-1,3-dien-1-amine;ethane;1-methylazepane.

Molecular Properties

Compound Name(1Z)-N,N-dimethylbuta-1,3-dien-1-amine;ethane;1-methylazepane
PubChem CID143599664
Molecular FormulaC17H38N2
Molecular Weight270.50 g/mol
Exact Mass270.30
IUPAC Name(1Z)-N,N-dimethylbuta-1,3-dien-1-amine;ethane;1-methylazepane
SMILESC=C/C=C\N(C)C.CC.CC.CN1CCCCCC1
InChIInChI=1S/C7H15N.C6H11N.2C2H6/c1-8-6-4-2-3-5-7-8;1-4-5-6-7(2)3;2*1-2/h2-7H2,1H3;4-6H,1H2,2-3H3;2*1-2H3/b;6-5-;;
InChIKeyHMXRTMXXCJIUGX-IMZIEXLQSA-N
XLogP4.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.50
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1Z)-N,N-dimethylbuta-1,3-dien-1-amine;ethane;propane
CID 143328939
ethane;1-methylazonane
CID 145157770
cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);bis(1-methylpyrrolidine)
CID 161378363
1,4-dimethylpiperazine;ethane;1-methylpiperidine
CID 170707096
bis(1,4-dimethylpiperazine);ethane;tris(1-methylpiperidine)
CID 157233170
1,4-dimethyl-1,4-diazecane;ethane
CID 143609892
1-methylpiperidine
CID 160757527
1-methylpiperidine
CID 90254979
ethane;bis(1-methylpyrrolidine)
CID 153385238
ethane;N-ethyl-N-methylethanamine;1-methylazepane;1-methylpiperidine
CID 91221856
1,4-dimethylpiperazine;ethane;methane;1-methylpiperidine
CID 161204219
azane;ethane;methane;1-methylpiperidine
CID 159571038

Frequently Asked Questions

What is the IUPAC name of (1Z)-N,N-dimethylbuta-1,3-dien-1-amine;ethane;1-methylazepane?
The IUPAC name of (1Z)-N,N-dimethylbuta-1,3-dien-1-amine;ethane;1-methylazepane (CID 143599664) is (1Z)-N,N-dimethylbuta-1,3-dien-1-amine;ethane;1-methylazepane.
What is the SMILES notation for (1Z)-N,N-dimethylbuta-1,3-dien-1-amine;ethane;1-methylazepane?
The canonical SMILES for (1Z)-N,N-dimethylbuta-1,3-dien-1-amine;ethane;1-methylazepane is C=C/C=C\N(C)C.CC.CC.CN1CCCCCC1.
What is the InChIKey of (1Z)-N,N-dimethylbuta-1,3-dien-1-amine;ethane;1-methylazepane?
The InChIKey is HMXRTMXXCJIUGX-IMZIEXLQSA-N. The full InChI is InChI=1S/C7H15N.C6H11N.2C2H6/c1-8-6-4-2-3-5-7-8;1-4-5-6-7(2)3;2*1-2/h2-7H2,1H3;4-6H,1H2,2-3H3;2*1-2H3/b;6-5-;;.
What are the key properties of (1Z)-N,N-dimethylbuta-1,3-dien-1-amine;ethane;1-methylazepane?
(1Z)-N,N-dimethylbuta-1,3-dien-1-amine;ethane;1-methylazepane has a molecular weight of 270.50 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N,N-dimethylbuta-1,3-dien-1-amine;ethane;1-methylazepane is sourced from PubChem (CID 143599664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).