1-[4-[(3E,5Z)-4-(aminomethyl)hepta-1,3,5-trien-2-yl]piperidin-1-yl]-3,3-dimethylbutan-1-ol

C19H34N2O — CID 89126411

IUPAC1-[4-[(3E,5Z)-4-(aminomethyl)hepta-1,3,5-trien-2-yl]piperidin-1-yl]-3,3-dimethylbutan-1-ol
SMILESC=C(/C=C(\C=C/C)CN)C1CCN(C(O)CC(C)(C)C)CC1
InChIInChI=1S/C19H34N2O/c1-6-7-16(14-20)12-15(2)17-8-10-21(11-9-17)18(22)13-19(3,4)5/h6-7,12,17-18,22H,2,8-11,13-14,20H2,1,3-5H3/b7-6-,16-12+
InChIKeyLOZKOASGZJQOJL-SFBITKJJSA-N
MW306.49 g/mol
LogP3.47
Rot. Bonds6

About 1-[4-[(3E,5Z)-4-(aminomethyl)hepta-1,3,5-trien-2-yl]piperidin-1-yl]-3,3-dimethylbutan-1-ol

1-[4-[(3E,5Z)-4-(aminomethyl)hepta-1,3,5-trien-2-yl]piperidin-1-yl]-3,3-dimethylbutan-1-ol (PubChem CID 89126411) has the molecular formula C19H34N2O and a molecular weight of 306.49 g/mol. Its IUPAC name is 1-[4-[(3E,5Z)-4-(aminomethyl)hepta-1,3,5-trien-2-yl]piperidin-1-yl]-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name1-[4-[(3E,5Z)-4-(aminomethyl)hepta-1,3,5-trien-2-yl]piperidin-1-yl]-3,3-dimethylbutan-1-ol
PubChem CID89126411
Molecular FormulaC19H34N2O
Molecular Weight306.49 g/mol
Exact Mass306.27
IUPAC Name1-[4-[(3E,5Z)-4-(aminomethyl)hepta-1,3,5-trien-2-yl]piperidin-1-yl]-3,3-dimethylbutan-1-ol
SMILESC=C(/C=C(\C=C/C)CN)C1CCN(C(O)CC(C)(C)C)CC1
InChIInChI=1S/C19H34N2O/c1-6-7-16(14-20)12-15(2)17-8-10-21(11-9-17)18(22)13-19(3,4)5/h6-7,12,17-18,22H,2,8-11,13-14,20H2,1,3-5H3/b7-6-,16-12+
InChIKeyLOZKOASGZJQOJL-SFBITKJJSA-N
XLogP3.47
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3E,5Z)-4-(aminomethyl)hepta-1,3,5-trien-2-yl]piperidin-1-yl]-3,3-dimethylbutan-1-ol?
The IUPAC name of 1-[4-[(3E,5Z)-4-(aminomethyl)hepta-1,3,5-trien-2-yl]piperidin-1-yl]-3,3-dimethylbutan-1-ol (CID 89126411) is 1-[4-[(3E,5Z)-4-(aminomethyl)hepta-1,3,5-trien-2-yl]piperidin-1-yl]-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 1-[4-[(3E,5Z)-4-(aminomethyl)hepta-1,3,5-trien-2-yl]piperidin-1-yl]-3,3-dimethylbutan-1-ol?
The canonical SMILES for 1-[4-[(3E,5Z)-4-(aminomethyl)hepta-1,3,5-trien-2-yl]piperidin-1-yl]-3,3-dimethylbutan-1-ol is C=C(/C=C(\C=C/C)CN)C1CCN(C(O)CC(C)(C)C)CC1.
What is the InChIKey of 1-[4-[(3E,5Z)-4-(aminomethyl)hepta-1,3,5-trien-2-yl]piperidin-1-yl]-3,3-dimethylbutan-1-ol?
The InChIKey is LOZKOASGZJQOJL-SFBITKJJSA-N. The full InChI is InChI=1S/C19H34N2O/c1-6-7-16(14-20)12-15(2)17-8-10-21(11-9-17)18(22)13-19(3,4)5/h6-7,12,17-18,22H,2,8-11,13-14,20H2,1,3-5H3/b7-6-,16-12+.
What are the key properties of 1-[4-[(3E,5Z)-4-(aminomethyl)hepta-1,3,5-trien-2-yl]piperidin-1-yl]-3,3-dimethylbutan-1-ol?
1-[4-[(3E,5Z)-4-(aminomethyl)hepta-1,3,5-trien-2-yl]piperidin-1-yl]-3,3-dimethylbutan-1-ol has a molecular weight of 306.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3E,5Z)-4-(aminomethyl)hepta-1,3,5-trien-2-yl]piperidin-1-yl]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 89126411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).