N-[[4-(aminomethyl)phenyl]methyl]-2-ethyl-N-(pyridin-4-ylmethyl)butan-1-amine

C20H29N3 — CID 23992654

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2-ethyl-N-(pyridin-4-ylmethyl)butan-1-amine
SMILESCCC(CC)CN(Cc1ccncc1)Cc1ccc(CN)cc1
InChIInChI=1S/C20H29N3/c1-3-17(4-2)14-23(16-20-9-11-22-12-10-20)15-19-7-5-18(13-21)6-8-19/h5-12,17H,3-4,13-16,21H2,1-2H3
InChIKeyVVCLXQQFUPPVKI-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.98
Rot. Bonds9

About N-[[4-(aminomethyl)phenyl]methyl]-2-ethyl-N-(pyridin-4-ylmethyl)butan-1-amine

N-[[4-(aminomethyl)phenyl]methyl]-2-ethyl-N-(pyridin-4-ylmethyl)butan-1-amine (PubChem CID 23992654) has the molecular formula C20H29N3 and a molecular weight of 311.47 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-ethyl-N-(pyridin-4-ylmethyl)butan-1-amine.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2-ethyl-N-(pyridin-4-ylmethyl)butan-1-amine
PubChem CID23992654
Molecular FormulaC20H29N3
Molecular Weight311.47 g/mol
Exact Mass311.24
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2-ethyl-N-(pyridin-4-ylmethyl)butan-1-amine
SMILESCCC(CC)CN(Cc1ccncc1)Cc1ccc(CN)cc1
InChIInChI=1S/C20H29N3/c1-3-17(4-2)14-23(16-20-9-11-22-12-10-20)15-19-7-5-18(13-21)6-8-19/h5-12,17H,3-4,13-16,21H2,1-2H3
InChIKeyVVCLXQQFUPPVKI-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-ethyl-N-(pyridin-4-ylmethyl)butan-1-amine?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-ethyl-N-(pyridin-4-ylmethyl)butan-1-amine (CID 23992654) is N-[[4-(aminomethyl)phenyl]methyl]-2-ethyl-N-(pyridin-4-ylmethyl)butan-1-amine.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2-ethyl-N-(pyridin-4-ylmethyl)butan-1-amine?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-ethyl-N-(pyridin-4-ylmethyl)butan-1-amine is CCC(CC)CN(Cc1ccncc1)Cc1ccc(CN)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2-ethyl-N-(pyridin-4-ylmethyl)butan-1-amine?
The InChIKey is VVCLXQQFUPPVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3/c1-3-17(4-2)14-23(16-20-9-11-22-12-10-20)15-19-7-5-18(13-21)6-8-19/h5-12,17H,3-4,13-16,21H2,1-2H3.
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2-ethyl-N-(pyridin-4-ylmethyl)butan-1-amine?
N-[[4-(aminomethyl)phenyl]methyl]-2-ethyl-N-(pyridin-4-ylmethyl)butan-1-amine has a molecular weight of 311.47 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-2-ethyl-N-(pyridin-4-ylmethyl)butan-1-amine is sourced from PubChem (CID 23992654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).