N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine

C20H34N2 — CID 142542289

IUPACN-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine
SMILESC/C=C(C)\C=C(\C)C1=CC=C(CN(CC)CCCC)CCN1
InChIInChI=1S/C20H34N2/c1-6-9-14-22(8-3)16-19-10-11-20(21-13-12-19)18(5)15-17(4)7-2/h7,10-11,15,21H,6,8-9,12-14,16H2,1-5H3/b17-7-,18-15-
InChIKeyBFLPTAXWPVSUOQ-MYHXNHNSSA-N
MW302.51 g/mol
LogP4.82
Rot. Bonds8

About N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine

N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine (PubChem CID 142542289) has the molecular formula C20H34N2 and a molecular weight of 302.51 g/mol. Its IUPAC name is N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine
PubChem CID142542289
Molecular FormulaC20H34N2
Molecular Weight302.51 g/mol
Exact Mass302.27
IUPAC NameN-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine
SMILESC/C=C(C)\C=C(\C)C1=CC=C(CN(CC)CCCC)CCN1
InChIInChI=1S/C20H34N2/c1-6-9-14-22(8-3)16-19-10-11-20(21-13-12-19)18(5)15-17(4)7-2/h7,10-11,15,21H,6,8-9,12-14,16H2,1-5H3/b17-7-,18-15-
InChIKeyBFLPTAXWPVSUOQ-MYHXNHNSSA-N
XLogP4.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine?
The IUPAC name of N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine (CID 142542289) is N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine.
What is the SMILES notation for N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine?
The canonical SMILES for N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine is C/C=C(C)\C=C(\C)C1=CC=C(CN(CC)CCCC)CCN1.
What is the InChIKey of N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine?
The InChIKey is BFLPTAXWPVSUOQ-MYHXNHNSSA-N. The full InChI is InChI=1S/C20H34N2/c1-6-9-14-22(8-3)16-19-10-11-20(21-13-12-19)18(5)15-17(4)7-2/h7,10-11,15,21H,6,8-9,12-14,16H2,1-5H3/b17-7-,18-15-.
What are the key properties of N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine?
N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine has a molecular weight of 302.51 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine is sourced from PubChem (CID 142542289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).