1-(benzotriazol-1-yl)-2-methyl-N-(1-phenylethyl)propan-1-amine

C18H22N4 — CID 3726579

IUPAC1-(benzotriazol-1-yl)-2-methyl-N-(1-phenylethyl)propan-1-amine
SMILESCC(NC(C(C)C)n1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C18H22N4/c1-13(2)18(19-14(3)15-9-5-4-6-10-15)22-17-12-8-7-11-16(17)20-21-22/h4-14,18-19H,1-3H3
InChIKeyUXBWHPKFIIUCOG-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.94
Rot. Bonds5

About 1-(benzotriazol-1-yl)-2-methyl-N-(1-phenylethyl)propan-1-amine

1-(benzotriazol-1-yl)-2-methyl-N-(1-phenylethyl)propan-1-amine (PubChem CID 3726579) has the molecular formula C18H22N4 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-2-methyl-N-(1-phenylethyl)propan-1-amine.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-2-methyl-N-(1-phenylethyl)propan-1-amine
PubChem CID3726579
Molecular FormulaC18H22N4
Molecular Weight294.40 g/mol
Exact Mass294.18
IUPAC Name1-(benzotriazol-1-yl)-2-methyl-N-(1-phenylethyl)propan-1-amine
SMILESCC(NC(C(C)C)n1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C18H22N4/c1-13(2)18(19-14(3)15-9-5-4-6-10-15)22-17-12-8-7-11-16(17)20-21-22/h4-14,18-19H,1-3H3
InChIKeyUXBWHPKFIIUCOG-UHFFFAOYSA-N
XLogP3.94
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-benzamido-1,2-bis(benzotriazol-1-yl)ethyl]benzamide
CID 3504481
1-(3,3-dimethylbutan-2-yl)benzotriazole
CID 175055537
tert-butyl N-[1-(benzotriazol-1-yl)-2-methylpropyl]carbamate
CID 3694586
4-[[(1S,2R)-1,2-bis(benzotriazol-1-yl)-2-(4-hydroxyanilino)ethyl]amino]phenol
CID 27191099
N-[benzotriazol-1-yl(phenyl)methyl]pyridin-2-amine
CID 5133674
1-N,1-N'-bis[(1R)-1-phenylethyl]ethane-1,1-diamine
CID 59070989
1-[phenoxy(phenyl)methyl]benzotriazole
CID 3778951
1-(1,2-diphenylethyl)benzotriazole
CID 3713183
N-[(R)-benzotriazol-1-yl(phenyl)methyl]acetamide
CID 785376
N-[1-(benzotriazol-1-yl)ethyl]benzamide
CID 5121940
(1S)-N-[1-(1-methylbenzimidazol-2-yl)ethyl]-1-phenylethanamine
CID 81351559
7-deuterio-1-propan-2-ylbenzotriazole
CID 10374745

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-2-methyl-N-(1-phenylethyl)propan-1-amine?
The IUPAC name of 1-(benzotriazol-1-yl)-2-methyl-N-(1-phenylethyl)propan-1-amine (CID 3726579) is 1-(benzotriazol-1-yl)-2-methyl-N-(1-phenylethyl)propan-1-amine.
What is the SMILES notation for 1-(benzotriazol-1-yl)-2-methyl-N-(1-phenylethyl)propan-1-amine?
The canonical SMILES for 1-(benzotriazol-1-yl)-2-methyl-N-(1-phenylethyl)propan-1-amine is CC(NC(C(C)C)n1nnc2ccccc21)c1ccccc1.
What is the InChIKey of 1-(benzotriazol-1-yl)-2-methyl-N-(1-phenylethyl)propan-1-amine?
The InChIKey is UXBWHPKFIIUCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4/c1-13(2)18(19-14(3)15-9-5-4-6-10-15)22-17-12-8-7-11-16(17)20-21-22/h4-14,18-19H,1-3H3.
What are the key properties of 1-(benzotriazol-1-yl)-2-methyl-N-(1-phenylethyl)propan-1-amine?
1-(benzotriazol-1-yl)-2-methyl-N-(1-phenylethyl)propan-1-amine has a molecular weight of 294.40 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-2-methyl-N-(1-phenylethyl)propan-1-amine is sourced from PubChem (CID 3726579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).