4-[[heptan-3-yl(pyridin-2-ylmethyl)amino]methyl]aniline

C20H29N3 — CID 23507494

IUPAC4-[[heptan-3-yl(pyridin-2-ylmethyl)amino]methyl]aniline
SMILESCCCCC(CC)N(Cc1ccc(N)cc1)Cc1ccccn1
InChIInChI=1S/C20H29N3/c1-3-5-9-20(4-2)23(16-19-8-6-7-14-22-19)15-17-10-12-18(21)13-11-17/h6-8,10-14,20H,3-5,9,15-16,21H2,1-2H3
InChIKeyYBAQFEKXVDPFLV-UHFFFAOYSA-N
MW311.47 g/mol
LogP4.63
Rot. Bonds9

About 4-[[heptan-3-yl(pyridin-2-ylmethyl)amino]methyl]aniline

4-[[heptan-3-yl(pyridin-2-ylmethyl)amino]methyl]aniline (PubChem CID 23507494) has the molecular formula C20H29N3 and a molecular weight of 311.47 g/mol. Its IUPAC name is 4-[[heptan-3-yl(pyridin-2-ylmethyl)amino]methyl]aniline.

Molecular Properties

Compound Name4-[[heptan-3-yl(pyridin-2-ylmethyl)amino]methyl]aniline
PubChem CID23507494
Molecular FormulaC20H29N3
Molecular Weight311.47 g/mol
Exact Mass311.24
IUPAC Name4-[[heptan-3-yl(pyridin-2-ylmethyl)amino]methyl]aniline
SMILESCCCCC(CC)N(Cc1ccc(N)cc1)Cc1ccccn1
InChIInChI=1S/C20H29N3/c1-3-5-9-20(4-2)23(16-19-8-6-7-14-22-19)15-17-10-12-18(21)13-11-17/h6-8,10-14,20H,3-5,9,15-16,21H2,1-2H3
InChIKeyYBAQFEKXVDPFLV-UHFFFAOYSA-N
XLogP4.63
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[methyl(pyridin-2-ylmethyl)amino]methyl]aniline
CID 43458236
2-[benzyl-[(4-nitrophenyl)methyl]amino]ethanol;N-methyl-N-[(4-nitrophenyl)methyl]-2-phenylethanamine;N-[(4-nitrophenyl)methyl]-N-(pyridin-2-ylmethyl)heptan-3-amine
CID 157371830
1-N,2-N,2-N-tris(pyridin-2-ylmethyl)decane-1,2-diamine
CID 91282889
3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]aniline
CID 43460245
1-(4-dodecylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 70525821
4-amino-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 43564701
N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 15846287
5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid
CID 141092997
N-methyl-N-(pyridin-4-ylmethyl)heptan-3-amine
CID 143141535
(2R)-1-N,1-N-bis(pyridin-2-ylmethyl)butane-1,2-diamine
CID 102044881
2-[ethyl(pyridin-2-ylmethyl)amino]pentanoic acid
CID 83049481
4-[[cyclopropyl(2-pyridin-2-ylethyl)amino]methyl]aniline
CID 60892235

Frequently Asked Questions

What is the IUPAC name of 4-[[heptan-3-yl(pyridin-2-ylmethyl)amino]methyl]aniline?
The IUPAC name of 4-[[heptan-3-yl(pyridin-2-ylmethyl)amino]methyl]aniline (CID 23507494) is 4-[[heptan-3-yl(pyridin-2-ylmethyl)amino]methyl]aniline.
What is the SMILES notation for 4-[[heptan-3-yl(pyridin-2-ylmethyl)amino]methyl]aniline?
The canonical SMILES for 4-[[heptan-3-yl(pyridin-2-ylmethyl)amino]methyl]aniline is CCCCC(CC)N(Cc1ccc(N)cc1)Cc1ccccn1.
What is the InChIKey of 4-[[heptan-3-yl(pyridin-2-ylmethyl)amino]methyl]aniline?
The InChIKey is YBAQFEKXVDPFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3/c1-3-5-9-20(4-2)23(16-19-8-6-7-14-22-19)15-17-10-12-18(21)13-11-17/h6-8,10-14,20H,3-5,9,15-16,21H2,1-2H3.
What are the key properties of 4-[[heptan-3-yl(pyridin-2-ylmethyl)amino]methyl]aniline?
4-[[heptan-3-yl(pyridin-2-ylmethyl)amino]methyl]aniline has a molecular weight of 311.47 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[heptan-3-yl(pyridin-2-ylmethyl)amino]methyl]aniline is sourced from PubChem (CID 23507494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).