2-[2-methyl-1-[[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]amino]propyl]aniline

C23H31N3 — CID 139982521

IUPAC2-[2-methyl-1-[[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]amino]propyl]aniline
SMILESCc1cccc(CN2CCC(=NC(c3ccccc3N)C(C)C)CC2)c1
InChIInChI=1S/C23H31N3/c1-17(2)23(21-9-4-5-10-22(21)24)25-20-11-13-26(14-12-20)16-19-8-6-7-18(3)15-19/h4-10,15,17,23H,11-14,16,24H2,1-3H3
InChIKeyKLFIDSDPCNTXPN-UHFFFAOYSA-N
MW349.52 g/mol
LogP5.01
Rot. Bonds5

About 2-[2-methyl-1-[[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]amino]propyl]aniline

2-[2-methyl-1-[[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]amino]propyl]aniline (PubChem CID 139982521) has the molecular formula C23H31N3 and a molecular weight of 349.52 g/mol. Its IUPAC name is 2-[2-methyl-1-[[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]amino]propyl]aniline.

Molecular Properties

Compound Name2-[2-methyl-1-[[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]amino]propyl]aniline
PubChem CID139982521
Molecular FormulaC23H31N3
Molecular Weight349.52 g/mol
Exact Mass349.25
IUPAC Name2-[2-methyl-1-[[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]amino]propyl]aniline
SMILESCc1cccc(CN2CCC(=NC(c3ccccc3N)C(C)C)CC2)c1
InChIInChI=1S/C23H31N3/c1-17(2)23(21-9-4-5-10-22(21)24)25-20-11-13-26(14-12-20)16-19-8-6-7-18(3)15-19/h4-10,15,17,23H,11-14,16,24H2,1-3H3
InChIKeyKLFIDSDPCNTXPN-UHFFFAOYSA-N
XLogP5.01
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(1-benzylpiperidin-4-ylidene)amino]-2-methylpropyl]aniline
CID 139982520
2-[[[1-[(3-methoxyphenyl)methyl]piperidin-4-ylidene]amino]-phenylmethyl]aniline
CID 139982488
1-[(3-methylphenyl)methyl]-4-propan-2-ylpiperidine
CID 153136361
2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522494
2-[phenyl-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-ylidene]amino]methyl]aniline
CID 139982487
1-[(3-methylphenyl)methyl]-4-(2-methylpropyl)piperazine
CID 45366485
1-benzyl-N-[(1R)-1-phenylethyl]piperidin-4-imine
CID 102438908
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanol
CID 2842776
1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 83983411
(2R)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266116
(2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266113
1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
CID 17366774

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-[[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]amino]propyl]aniline?
The IUPAC name of 2-[2-methyl-1-[[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]amino]propyl]aniline (CID 139982521) is 2-[2-methyl-1-[[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]amino]propyl]aniline.
What is the SMILES notation for 2-[2-methyl-1-[[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]amino]propyl]aniline?
The canonical SMILES for 2-[2-methyl-1-[[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]amino]propyl]aniline is Cc1cccc(CN2CCC(=NC(c3ccccc3N)C(C)C)CC2)c1.
What is the InChIKey of 2-[2-methyl-1-[[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]amino]propyl]aniline?
The InChIKey is KLFIDSDPCNTXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3/c1-17(2)23(21-9-4-5-10-22(21)24)25-20-11-13-26(14-12-20)16-19-8-6-7-18(3)15-19/h4-10,15,17,23H,11-14,16,24H2,1-3H3.
What are the key properties of 2-[2-methyl-1-[[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]amino]propyl]aniline?
2-[2-methyl-1-[[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]amino]propyl]aniline has a molecular weight of 349.52 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-[[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]amino]propyl]aniline is sourced from PubChem (CID 139982521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).