(3E,5Z)-N-[(5-methoxy-2-methylphenyl)methyl]hepta-1,3,5-trien-3-amine

C16H21NO — CID 142196450

IUPAC(3E,5Z)-N-[(5-methoxy-2-methylphenyl)methyl]hepta-1,3,5-trien-3-amine
SMILESC=C/C(=C\C=C/C)NCc1cc(OC)ccc1C
InChIInChI=1S/C16H21NO/c1-5-7-8-15(6-2)17-12-14-11-16(18-4)10-9-13(14)3/h5-11,17H,2,12H2,1,3-4H3/b7-5-,15-8+
InChIKeyXKFNKLKSUPYBGR-VEQUYXNOSA-N
MW243.35 g/mol
LogP3.74
Rot. Bonds6

About (3E,5Z)-N-[(5-methoxy-2-methylphenyl)methyl]hepta-1,3,5-trien-3-amine

(3E,5Z)-N-[(5-methoxy-2-methylphenyl)methyl]hepta-1,3,5-trien-3-amine (PubChem CID 142196450) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is (3E,5Z)-N-[(5-methoxy-2-methylphenyl)methyl]hepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E,5Z)-N-[(5-methoxy-2-methylphenyl)methyl]hepta-1,3,5-trien-3-amine
PubChem CID142196450
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name(3E,5Z)-N-[(5-methoxy-2-methylphenyl)methyl]hepta-1,3,5-trien-3-amine
SMILESC=C/C(=C\C=C/C)NCc1cc(OC)ccc1C
InChIInChI=1S/C16H21NO/c1-5-7-8-15(6-2)17-12-14-11-16(18-4)10-9-13(14)3/h5-11,17H,2,12H2,1,3-4H3/b7-5-,15-8+
InChIKeyXKFNKLKSUPYBGR-VEQUYXNOSA-N
XLogP3.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 170997183
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2-[(3-chloroprop-1-en-2-ylamino)methyl]-4-methoxyphenol
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1-(5-methoxy-2-methylphenyl)-3-prop-2-enylthiourea
CID 4124759
4-methoxy-1-methyl-2-[(Z)-prop-1-enyl]benzene
CID 89049645
ethene;4-methoxy-1,2-dimethylbenzene
CID 145003805
2-[2-(N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-methoxy-2-methylanilino)prop-2-enyl]isoindole-1,3-dione
CID 121306127

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-N-[(5-methoxy-2-methylphenyl)methyl]hepta-1,3,5-trien-3-amine?
The IUPAC name of (3E,5Z)-N-[(5-methoxy-2-methylphenyl)methyl]hepta-1,3,5-trien-3-amine (CID 142196450) is (3E,5Z)-N-[(5-methoxy-2-methylphenyl)methyl]hepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3E,5Z)-N-[(5-methoxy-2-methylphenyl)methyl]hepta-1,3,5-trien-3-amine?
The canonical SMILES for (3E,5Z)-N-[(5-methoxy-2-methylphenyl)methyl]hepta-1,3,5-trien-3-amine is C=C/C(=C\C=C/C)NCc1cc(OC)ccc1C.
What is the InChIKey of (3E,5Z)-N-[(5-methoxy-2-methylphenyl)methyl]hepta-1,3,5-trien-3-amine?
The InChIKey is XKFNKLKSUPYBGR-VEQUYXNOSA-N. The full InChI is InChI=1S/C16H21NO/c1-5-7-8-15(6-2)17-12-14-11-16(18-4)10-9-13(14)3/h5-11,17H,2,12H2,1,3-4H3/b7-5-,15-8+.
What are the key properties of (3E,5Z)-N-[(5-methoxy-2-methylphenyl)methyl]hepta-1,3,5-trien-3-amine?
(3E,5Z)-N-[(5-methoxy-2-methylphenyl)methyl]hepta-1,3,5-trien-3-amine has a molecular weight of 243.35 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-N-[(5-methoxy-2-methylphenyl)methyl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 142196450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).