(3R)-2-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-N-ethyl-5-methylhex-4-ene-2,3-diamine

C16H28N2 — CID 138495102

IUPAC(3R)-2-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-N-ethyl-5-methylhex-4-ene-2,3-diamine
SMILESCCN(CC1=CCCC=C1)C(C)[C@H](N)C=C(C)C
InChIInChI=1S/C16H28N2/c1-5-18(12-15-9-7-6-8-10-15)14(4)16(17)11-13(2)3/h7,9-11,14,16H,5-6,8,12,17H2,1-4H3/t14?,16-/m1/s1
InChIKeyBAYHWYNFCHGWBZ-BZSJEYESSA-N
MW248.41 g/mol
LogP3.27
Rot. Bonds6

About (3R)-2-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-N-ethyl-5-methylhex-4-ene-2,3-diamine

(3R)-2-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-N-ethyl-5-methylhex-4-ene-2,3-diamine (PubChem CID 138495102) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is (3R)-2-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-N-ethyl-5-methylhex-4-ene-2,3-diamine.

Molecular Properties

Compound Name(3R)-2-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-N-ethyl-5-methylhex-4-ene-2,3-diamine
PubChem CID138495102
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name(3R)-2-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-N-ethyl-5-methylhex-4-ene-2,3-diamine
SMILESCCN(CC1=CCCC=C1)C(C)[C@H](N)C=C(C)C
InChIInChI=1S/C16H28N2/c1-5-18(12-15-9-7-6-8-10-15)14(4)16(17)11-13(2)3/h7,9-11,14,16H,5-6,8,12,17H2,1-4H3/t14?,16-/m1/s1
InChIKeyBAYHWYNFCHGWBZ-BZSJEYESSA-N
XLogP3.27
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-N-ethyl-5-methylhex-4-ene-2,3-diamine?
The IUPAC name of (3R)-2-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-N-ethyl-5-methylhex-4-ene-2,3-diamine (CID 138495102) is (3R)-2-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-N-ethyl-5-methylhex-4-ene-2,3-diamine.
What is the SMILES notation for (3R)-2-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-N-ethyl-5-methylhex-4-ene-2,3-diamine?
The canonical SMILES for (3R)-2-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-N-ethyl-5-methylhex-4-ene-2,3-diamine is CCN(CC1=CCCC=C1)C(C)[C@H](N)C=C(C)C.
What is the InChIKey of (3R)-2-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-N-ethyl-5-methylhex-4-ene-2,3-diamine?
The InChIKey is BAYHWYNFCHGWBZ-BZSJEYESSA-N. The full InChI is InChI=1S/C16H28N2/c1-5-18(12-15-9-7-6-8-10-15)14(4)16(17)11-13(2)3/h7,9-11,14,16H,5-6,8,12,17H2,1-4H3/t14?,16-/m1/s1.
What are the key properties of (3R)-2-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-N-ethyl-5-methylhex-4-ene-2,3-diamine?
(3R)-2-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-N-ethyl-5-methylhex-4-ene-2,3-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-N-ethyl-5-methylhex-4-ene-2,3-diamine is sourced from PubChem (CID 138495102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).