(1R)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-2-methylpropan-1-amine

C23H30ClN5 — CID 1438756

IUPAC(1R)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-2-methylpropan-1-amine
SMILESCC(C)[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1Cl
InChIInChI=1S/C23H30ClN5/c1-17(2)21(22-25-26-27-29(22)23(3,4)5)28(15-18-11-7-6-8-12-18)16-19-13-9-10-14-20(19)24/h6-14,17,21H,15-16H2,1-5H3/t21-/m1/s1
InChIKeyJUYBGHVSXZXWQP-OAQYLSRUSA-N
MW411.98 g/mol
LogP5.48
Rot. Bonds7

About (1R)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-2-methylpropan-1-amine

(1R)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-2-methylpropan-1-amine (PubChem CID 1438756) has the molecular formula C23H30ClN5 and a molecular weight of 411.98 g/mol. Its IUPAC name is (1R)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name(1R)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-2-methylpropan-1-amine
PubChem CID1438756
Molecular FormulaC23H30ClN5
Molecular Weight411.98 g/mol
Exact Mass411.22
IUPAC Name(1R)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-2-methylpropan-1-amine
SMILESCC(C)[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1Cl
InChIInChI=1S/C23H30ClN5/c1-17(2)21(22-25-26-27-29(22)23(3,4)5)28(15-18-11-7-6-8-12-18)16-19-13-9-10-14-20(19)24/h6-14,17,21H,15-16H2,1-5H3/t21-/m1/s1
InChIKeyJUYBGHVSXZXWQP-OAQYLSRUSA-N
XLogP5.48
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.98
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(4-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 3193721
(1R)-N-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propan-1-amine
CID 1439019
3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1436107
(1R)-1-(1-benzyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-2-methylpropan-1-amine
CID 1439024
(1R)-N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-N-[(4-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 25413865
3-[[benzyl-[(2-chlorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 3150040
3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3203320
3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1436525
(1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine
CID 25413953
3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3204177
3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3203284
2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 3193719

Frequently Asked Questions

What is the IUPAC name of (1R)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of (1R)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-2-methylpropan-1-amine (CID 1438756) is (1R)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for (1R)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for (1R)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-2-methylpropan-1-amine is CC(C)[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1Cl.
What is the InChIKey of (1R)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-2-methylpropan-1-amine?
The InChIKey is JUYBGHVSXZXWQP-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H30ClN5/c1-17(2)21(22-25-26-27-29(22)23(3,4)5)28(15-18-11-7-6-8-12-18)16-19-13-9-10-14-20(19)24/h6-14,17,21H,15-16H2,1-5H3/t21-/m1/s1.
What are the key properties of (1R)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-2-methylpropan-1-amine?
(1R)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-2-methylpropan-1-amine has a molecular weight of 411.98 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 1438756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).