4-(azetidin-1-yl)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-methylcyclohexan-1-amine

C22H35N3 — CID 171359275

IUPAC4-(azetidin-1-yl)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-methylcyclohexan-1-amine
SMILESCC1(N2CCC2)CCC(NC[C@H]2CCN(Cc3ccccc3)C2)CC1
InChIInChI=1S/C22H35N3/c1-22(25-13-5-14-25)11-8-21(9-12-22)23-16-20-10-15-24(18-20)17-19-6-3-2-4-7-19/h2-4,6-7,20-21,23H,5,8-18H2,1H3/t20-,21?,22?/m1/s1
InChIKeyPNOBFGCUXGTNHF-ITAUSPCMSA-N
MW341.54 g/mol
LogP3.51
Rot. Bonds6

About 4-(azetidin-1-yl)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-methylcyclohexan-1-amine

4-(azetidin-1-yl)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-methylcyclohexan-1-amine (PubChem CID 171359275) has the molecular formula C22H35N3 and a molecular weight of 341.54 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-methylcyclohexan-1-amine.

Molecular Properties

Compound Name4-(azetidin-1-yl)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-methylcyclohexan-1-amine
PubChem CID171359275
Molecular FormulaC22H35N3
Molecular Weight341.54 g/mol
Exact Mass341.28
IUPAC Name4-(azetidin-1-yl)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-methylcyclohexan-1-amine
SMILESCC1(N2CCC2)CCC(NC[C@H]2CCN(Cc3ccccc3)C2)CC1
InChIInChI=1S/C22H35N3/c1-22(25-13-5-14-25)11-8-21(9-12-22)23-16-20-10-15-24(18-20)17-19-6-3-2-4-7-19/h2-4,6-7,20-21,23H,5,8-18H2,1H3/t20-,21?,22?/m1/s1
InChIKeyPNOBFGCUXGTNHF-ITAUSPCMSA-N
XLogP3.51
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-benzylpyrrolidin-3-yl)methyl]oxan-4-amine
CID 50961692
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1-benzyl-N-(cyclobutylmethyl)pyrrolidin-3-amine
CID 43298230
N-[[(3R)-1-benzylpiperidin-3-yl]methyl]thian-4-amine
CID 95143520
N-[(1-benzylpyrrolidin-3-yl)methyl]propan-1-amine
CID 14280885
1-benzyl-N-(cyclopropylmethyl)azepan-3-amine
CID 83488648
1-benzyl-3-ethylpyrrolidine
CID 12648208
1-benzyl-N-[(1-methylcyclopentyl)methyl]piperidin-4-amine
CID 63821124
1-benzyl-N-[(1-ethylcyclobutyl)methyl]pyrrolidin-3-amine
CID 103748632
1-benzyl-N-(1-methylcyclopropyl)pyrrolidin-3-amine
CID 162433803
1-benzyl-N-[(1-methylcyclopropyl)methyl]piperidin-4-amine
CID 103724488
1-benzyl-N-[(1-ethylcyclobutyl)methyl]piperidin-4-amine
CID 103741195

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-yl)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-methylcyclohexan-1-amine?
The IUPAC name of 4-(azetidin-1-yl)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-methylcyclohexan-1-amine (CID 171359275) is 4-(azetidin-1-yl)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-methylcyclohexan-1-amine.
What is the SMILES notation for 4-(azetidin-1-yl)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-methylcyclohexan-1-amine?
The canonical SMILES for 4-(azetidin-1-yl)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-methylcyclohexan-1-amine is CC1(N2CCC2)CCC(NC[C@H]2CCN(Cc3ccccc3)C2)CC1.
What is the InChIKey of 4-(azetidin-1-yl)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-methylcyclohexan-1-amine?
The InChIKey is PNOBFGCUXGTNHF-ITAUSPCMSA-N. The full InChI is InChI=1S/C22H35N3/c1-22(25-13-5-14-25)11-8-21(9-12-22)23-16-20-10-15-24(18-20)17-19-6-3-2-4-7-19/h2-4,6-7,20-21,23H,5,8-18H2,1H3/t20-,21?,22?/m1/s1.
What are the key properties of 4-(azetidin-1-yl)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-methylcyclohexan-1-amine?
4-(azetidin-1-yl)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-methylcyclohexan-1-amine has a molecular weight of 341.54 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-methylcyclohexan-1-amine is sourced from PubChem (CID 171359275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).