N-buta-1,3-dien-2-yl-N-[(E)-hex-3-en-3-yl]hexan-1-amine

C16H29N — CID 139501274

IUPACN-buta-1,3-dien-2-yl-N-[(E)-hex-3-en-3-yl]hexan-1-amine
SMILESC=CC(=C)N(CCCCCC)/C(=C/CC)CC
InChIInChI=1S/C16H29N/c1-6-10-11-12-14-17(15(5)8-3)16(9-4)13-7-2/h8,13H,3,5-7,9-12,14H2,1-2,4H3/b16-13+
InChIKeyAFAUNRGHQIUWAO-DTQAZKPQSA-N
MW235.41 g/mol
LogP5.27
Rot. Bonds10

About N-buta-1,3-dien-2-yl-N-[(E)-hex-3-en-3-yl]hexan-1-amine

N-buta-1,3-dien-2-yl-N-[(E)-hex-3-en-3-yl]hexan-1-amine (PubChem CID 139501274) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-N-[(E)-hex-3-en-3-yl]hexan-1-amine.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-N-[(E)-hex-3-en-3-yl]hexan-1-amine
PubChem CID139501274
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC NameN-buta-1,3-dien-2-yl-N-[(E)-hex-3-en-3-yl]hexan-1-amine
SMILESC=CC(=C)N(CCCCCC)/C(=C/CC)CC
InChIInChI=1S/C16H29N/c1-6-10-11-12-14-17(15(5)8-3)16(9-4)13-7-2/h8,13H,3,5-7,9-12,14H2,1-2,4H3/b16-13+
InChIKeyAFAUNRGHQIUWAO-DTQAZKPQSA-N
XLogP5.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500235.41
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-methyl-N-propylhex-3-en-3-amine
CID 155199527
1-decyl-2,2-didodecyl-1-(2-methylidenebut-3-enyl)hydrazine
CID 168880735
heptadecane;prop-2-enoic acid
CID 158681422
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
N'-buta-1,3-dien-2-yl-N'-ethyl-N-hexylethane-1,2-diamine
CID 143071611
N-[6-[di(prop-2-enoyl)amino]hexyl]-N-prop-2-enoylprop-2-enamide
CID 89189682
ethane;prop-1-ene;undecane
CID 171541850
ethenol;heptadecane
CID 158851930
but-1-ene;ethane;N-heptyl-N-methylheptan-1-amine
CID 172567126
N-acetyl-N-decylacetamide
CID 57029087
3-methylidenetridec-1-ene
CID 3776253
but-1-ene;ethane;nonane
CID 170645806

Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-yl-N-[(E)-hex-3-en-3-yl]hexan-1-amine?
The IUPAC name of N-buta-1,3-dien-2-yl-N-[(E)-hex-3-en-3-yl]hexan-1-amine (CID 139501274) is N-buta-1,3-dien-2-yl-N-[(E)-hex-3-en-3-yl]hexan-1-amine.
What is the SMILES notation for N-buta-1,3-dien-2-yl-N-[(E)-hex-3-en-3-yl]hexan-1-amine?
The canonical SMILES for N-buta-1,3-dien-2-yl-N-[(E)-hex-3-en-3-yl]hexan-1-amine is C=CC(=C)N(CCCCCC)/C(=C/CC)CC.
What is the InChIKey of N-buta-1,3-dien-2-yl-N-[(E)-hex-3-en-3-yl]hexan-1-amine?
The InChIKey is AFAUNRGHQIUWAO-DTQAZKPQSA-N. The full InChI is InChI=1S/C16H29N/c1-6-10-11-12-14-17(15(5)8-3)16(9-4)13-7-2/h8,13H,3,5-7,9-12,14H2,1-2,4H3/b16-13+.
What are the key properties of N-buta-1,3-dien-2-yl-N-[(E)-hex-3-en-3-yl]hexan-1-amine?
N-buta-1,3-dien-2-yl-N-[(E)-hex-3-en-3-yl]hexan-1-amine has a molecular weight of 235.41 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-N-[(E)-hex-3-en-3-yl]hexan-1-amine is sourced from PubChem (CID 139501274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).