2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]aniline

C18H29N3 — CID 63010141

IUPAC2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]aniline
SMILESCc1c(N)cccc1CN1CCC(CN2CCCC2)CC1
InChIInChI=1S/C18H29N3/c1-15-17(5-4-6-18(15)19)14-21-11-7-16(8-12-21)13-20-9-2-3-10-20/h4-6,16H,2-3,7-14,19H2,1H3
InChIKeySZNAOHZXXXGPDW-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.89
Rot. Bonds4

About 2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]aniline

2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]aniline (PubChem CID 63010141) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is 2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]aniline.

Molecular Properties

Compound Name2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]aniline
PubChem CID63010141
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]aniline
SMILESCc1c(N)cccc1CN1CCC(CN2CCCC2)CC1
InChIInChI=1S/C18H29N3/c1-15-17(5-4-6-18(15)19)14-21-11-7-16(8-12-21)13-20-9-2-3-10-20/h4-6,16H,2-3,7-14,19H2,1H3
InChIKeySZNAOHZXXXGPDW-UHFFFAOYSA-N
XLogP2.89
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]phenol
CID 115903837
N-[[1-[(3-amino-2-methylphenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 102736075
1-[4-[(3-amino-2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 43509104
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-methylaniline
CID 79941262
1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]piperidin-4-ol
CID 67960796
1-[(3-fluoro-2-methylphenyl)methyl]piperidin-4-amine
CID 11368047
2-methyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline
CID 43509117
3-(5-azaspiro[2.3]hexan-5-ylmethyl)-2-methylaniline
CID 103111509
3-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-2-fluoroaniline
CID 107347330
1-[(3-amino-2-methylphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 54985708
2-bromo-3-[(4-ethoxypiperidin-1-yl)methyl]aniline
CID 114048479
(2-aminophenyl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 60959685

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]aniline?
The IUPAC name of 2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]aniline (CID 63010141) is 2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]aniline.
What is the SMILES notation for 2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]aniline?
The canonical SMILES for 2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]aniline is Cc1c(N)cccc1CN1CCC(CN2CCCC2)CC1.
What is the InChIKey of 2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]aniline?
The InChIKey is SZNAOHZXXXGPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-15-17(5-4-6-18(15)19)14-21-11-7-16(8-12-21)13-20-9-2-3-10-20/h4-6,16H,2-3,7-14,19H2,1H3.
What are the key properties of 2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]aniline?
2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]aniline has a molecular weight of 287.45 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]aniline is sourced from PubChem (CID 63010141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).