2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-(methylamino)ethanol

C16H21NO — CID 170956162

IUPAC2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-(methylamino)ethanol
SMILESC=C/C=C(\C=C/C)c1ccc(C(CO)NC)cc1
InChIInChI=1S/C16H21NO/c1-4-6-13(7-5-2)14-8-10-15(11-9-14)16(12-18)17-3/h4-11,16-18H,1,12H2,2-3H3/b7-5-,13-6+
InChIKeyNATMXGDGSNSWMN-IILXRZLBSA-N
MW243.35 g/mol
LogP3.08
Rot. Bonds6

About 2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-(methylamino)ethanol

2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-(methylamino)ethanol (PubChem CID 170956162) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-(methylamino)ethanol.

Molecular Properties

Compound Name2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-(methylamino)ethanol
PubChem CID170956162
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-(methylamino)ethanol
SMILESC=C/C=C(\C=C/C)c1ccc(C(CO)NC)cc1
InChIInChI=1S/C16H21NO/c1-4-6-13(7-5-2)14-8-10-15(11-9-14)16(12-18)17-3/h4-11,16-18H,1,12H2,2-3H3/b7-5-,13-6+
InChIKeyNATMXGDGSNSWMN-IILXRZLBSA-N
XLogP3.08
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-hydroxyethyl]formamide
CID 170955115
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-propylbenzamide
CID 142960008
2-(methylamino)-2-(4-propan-2-ylphenyl)ethanol
CID 54776090
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-pentylpyridin-1-ium
CID 166774716
2-[4-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol
CID 134200193
9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-9-phenylfluorene
CID 163640808
2-(4-cyclopropylphenyl)-2-(methylamino)ethanol
CID 79980509
1-buta-1,3-dien-2-yl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene
CID 145073246
(2R)-2-(3,4-dimethylphenyl)-2-(methylamino)ethanol
CID 93471271
[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl] 2-fluoro-2,3,3-trimethylbutanoate
CID 144561317
1-[(2Z,4E,6E,9Z)-7-ethenyl-5-methyl-8-methylideneundeca-2,4,6,9-tetraen-6-yl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene
CID 142935495
(1Z,3E)-3-(4-ethylphenyl)hexa-1,3,5-trien-1-amine
CID 118425061

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-(methylamino)ethanol?
The IUPAC name of 2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-(methylamino)ethanol (CID 170956162) is 2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-(methylamino)ethanol.
What is the SMILES notation for 2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-(methylamino)ethanol?
The canonical SMILES for 2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-(methylamino)ethanol is C=C/C=C(\C=C/C)c1ccc(C(CO)NC)cc1.
What is the InChIKey of 2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-(methylamino)ethanol?
The InChIKey is NATMXGDGSNSWMN-IILXRZLBSA-N. The full InChI is InChI=1S/C16H21NO/c1-4-6-13(7-5-2)14-8-10-15(11-9-14)16(12-18)17-3/h4-11,16-18H,1,12H2,2-3H3/b7-5-,13-6+.
What are the key properties of 2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-(methylamino)ethanol?
2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-(methylamino)ethanol has a molecular weight of 243.35 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-(methylamino)ethanol is sourced from PubChem (CID 170956162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).