3-(4-methylhexyl)-N-(pyrrolidin-2-ylmethyl)aniline

C18H30N2 — CID 134440934

IUPAC3-(4-methylhexyl)-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCCC(C)CCCc1cccc(NCC2CCCN2)c1
InChIInChI=1S/C18H30N2/c1-3-15(2)7-4-8-16-9-5-10-17(13-16)20-14-18-11-6-12-19-18/h5,9-10,13,15,18-20H,3-4,6-8,11-12,14H2,1-2H3
InChIKeyLDJKELPNVBIVQO-UHFFFAOYSA-N
MW274.45 g/mol
LogP4.22
Rot. Bonds8

About 3-(4-methylhexyl)-N-(pyrrolidin-2-ylmethyl)aniline

3-(4-methylhexyl)-N-(pyrrolidin-2-ylmethyl)aniline (PubChem CID 134440934) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 3-(4-methylhexyl)-N-(pyrrolidin-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-(4-methylhexyl)-N-(pyrrolidin-2-ylmethyl)aniline
PubChem CID134440934
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name3-(4-methylhexyl)-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCCC(C)CCCc1cccc(NCC2CCCN2)c1
InChIInChI=1S/C18H30N2/c1-3-15(2)7-4-8-16-9-5-10-17(13-16)20-14-18-11-6-12-19-18/h5,9-10,13,15,18-20H,3-4,6-8,11-12,14H2,1-2H3
InChIKeyLDJKELPNVBIVQO-UHFFFAOYSA-N
XLogP4.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methoxy-N-(pyrrolidin-2-ylmethyl)aniline
CID 75062155
3-(2-methylpropoxy)-N-(piperidin-2-ylmethyl)aniline
CID 106633639
N-(pyrrolidin-2-ylmethyl)-3-pyrrol-1-ylaniline
CID 106637585
methyl N-[3-(pyrrolidin-2-ylmethylamino)phenyl]carbamate
CID 106637935
3-(2-methoxyethoxy)-N-(pyrrolidin-2-ylmethyl)aniline
CID 106637941
4-ethylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 115208091
N-methyl-3-(piperidin-2-ylmethylamino)benzenesulfonamide
CID 106633277
4-phenyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 24936245
2-methoxy-N-[3-(piperidin-2-ylmethylamino)phenyl]acetamide
CID 106633351
4-(1-fluoroethyl)-N-(piperidin-2-ylmethyl)aniline
CID 115041678
1,4-bis(4-methylhexyl)benzene
CID 145016441
2,3,5,6-tetramethyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 115208055

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylhexyl)-N-(pyrrolidin-2-ylmethyl)aniline?
The IUPAC name of 3-(4-methylhexyl)-N-(pyrrolidin-2-ylmethyl)aniline (CID 134440934) is 3-(4-methylhexyl)-N-(pyrrolidin-2-ylmethyl)aniline.
What is the SMILES notation for 3-(4-methylhexyl)-N-(pyrrolidin-2-ylmethyl)aniline?
The canonical SMILES for 3-(4-methylhexyl)-N-(pyrrolidin-2-ylmethyl)aniline is CCC(C)CCCc1cccc(NCC2CCCN2)c1.
What is the InChIKey of 3-(4-methylhexyl)-N-(pyrrolidin-2-ylmethyl)aniline?
The InChIKey is LDJKELPNVBIVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-3-15(2)7-4-8-16-9-5-10-17(13-16)20-14-18-11-6-12-19-18/h5,9-10,13,15,18-20H,3-4,6-8,11-12,14H2,1-2H3.
What are the key properties of 3-(4-methylhexyl)-N-(pyrrolidin-2-ylmethyl)aniline?
3-(4-methylhexyl)-N-(pyrrolidin-2-ylmethyl)aniline has a molecular weight of 274.45 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylhexyl)-N-(pyrrolidin-2-ylmethyl)aniline is sourced from PubChem (CID 134440934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).