1-benzylpiperidine;methanamine;N-methyl-3-phenylmethoxyaniline

C27H37N3O — CID 145071102

IUPAC1-benzylpiperidine;methanamine;N-methyl-3-phenylmethoxyaniline
SMILESCN.CNc1cccc(OCc2ccccc2)c1.c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C14H15NO.C12H17N.CH5N/c1-15-13-8-5-9-14(10-13)16-11-12-6-3-2-4-7-12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2/h2-10,15H,11H2,1H3;1,3-4,7-8H,2,5-6,9-11H2;2H2,1H3
InChIKeyIGJMHGKPADNBGR-UHFFFAOYSA-N
MW419.61 g/mol
LogP5.55
Rot. Bonds6

About 1-benzylpiperidine;methanamine;N-methyl-3-phenylmethoxyaniline

1-benzylpiperidine;methanamine;N-methyl-3-phenylmethoxyaniline (PubChem CID 145071102) has the molecular formula C27H37N3O and a molecular weight of 419.61 g/mol. Its IUPAC name is 1-benzylpiperidine;methanamine;N-methyl-3-phenylmethoxyaniline.

Molecular Properties

Compound Name1-benzylpiperidine;methanamine;N-methyl-3-phenylmethoxyaniline
PubChem CID145071102
Molecular FormulaC27H37N3O
Molecular Weight419.61 g/mol
Exact Mass419.29
IUPAC Name1-benzylpiperidine;methanamine;N-methyl-3-phenylmethoxyaniline
SMILESCN.CNc1cccc(OCc2ccccc2)c1.c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C14H15NO.C12H17N.CH5N/c1-15-13-8-5-9-14(10-13)16-11-12-6-3-2-4-7-12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2/h2-10,15H,11H2,1H3;1,3-4,7-8H,2,5-6,9-11H2;2H2,1H3
InChIKeyIGJMHGKPADNBGR-UHFFFAOYSA-N
XLogP5.55
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 138398426
1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 6480590
1-benzylazepane
CID 10954328
2-chloro-5-phenylmethoxy-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 72710604
(3-phenylmethoxyphenyl)hydrazine;hydrochloride
CID 12891839
N-methyl-1-[(3-phenylmethoxyphenyl)methyl]pyrrolidin-3-amine
CID 119905641
N-methyl-4-(piperidin-1-ylmethyl)aniline
CID 18319987
1-[(3-methoxyphenyl)methyl]piperidine;phenylmethanamine
CID 174819320
1-[(3-phenylmethoxyphenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910073
2-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78820196
4-phenylmethoxy-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 13417334

Frequently Asked Questions

What is the IUPAC name of 1-benzylpiperidine;methanamine;N-methyl-3-phenylmethoxyaniline?
The IUPAC name of 1-benzylpiperidine;methanamine;N-methyl-3-phenylmethoxyaniline (CID 145071102) is 1-benzylpiperidine;methanamine;N-methyl-3-phenylmethoxyaniline.
What is the SMILES notation for 1-benzylpiperidine;methanamine;N-methyl-3-phenylmethoxyaniline?
The canonical SMILES for 1-benzylpiperidine;methanamine;N-methyl-3-phenylmethoxyaniline is CN.CNc1cccc(OCc2ccccc2)c1.c1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 1-benzylpiperidine;methanamine;N-methyl-3-phenylmethoxyaniline?
The InChIKey is IGJMHGKPADNBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO.C12H17N.CH5N/c1-15-13-8-5-9-14(10-13)16-11-12-6-3-2-4-7-12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2/h2-10,15H,11H2,1H3;1,3-4,7-8H,2,5-6,9-11H2;2H2,1H3.
What are the key properties of 1-benzylpiperidine;methanamine;N-methyl-3-phenylmethoxyaniline?
1-benzylpiperidine;methanamine;N-methyl-3-phenylmethoxyaniline has a molecular weight of 419.61 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpiperidine;methanamine;N-methyl-3-phenylmethoxyaniline is sourced from PubChem (CID 145071102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).