N-[[4-(aminomethyl)naphthalen-1-yl]methyl]-3-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline

C30H32ClN3 — CID 69413926

IUPACN-[[4-(aminomethyl)naphthalen-1-yl]methyl]-3-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline
SMILESNCc1ccc(CNc2ccc(Cl)c(C[C@H]3CNC[C@@H]3Cc3ccccc3)c2)c2ccccc12
InChIInChI=1S/C30H32ClN3/c31-30-13-12-27(34-20-23-11-10-22(17-32)28-8-4-5-9-29(23)28)16-24(30)15-26-19-33-18-25(26)14-21-6-2-1-3-7-21/h1-13,16,25-26,33-34H,14-15,17-20,32H2/t25-,26-/m0/s1
InChIKeyMABPZCLXEULCAX-UIOOFZCWSA-N
MW470.06 g/mol
LogP6.18
Rot. Bonds8

About N-[[4-(aminomethyl)naphthalen-1-yl]methyl]-3-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline

N-[[4-(aminomethyl)naphthalen-1-yl]methyl]-3-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline (PubChem CID 69413926) has the molecular formula C30H32ClN3 and a molecular weight of 470.06 g/mol. Its IUPAC name is N-[[4-(aminomethyl)naphthalen-1-yl]methyl]-3-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline.

Molecular Properties

Compound NameN-[[4-(aminomethyl)naphthalen-1-yl]methyl]-3-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline
PubChem CID69413926
Molecular FormulaC30H32ClN3
Molecular Weight470.06 g/mol
Exact Mass469.23
IUPAC NameN-[[4-(aminomethyl)naphthalen-1-yl]methyl]-3-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline
SMILESNCc1ccc(CNc2ccc(Cl)c(C[C@H]3CNC[C@@H]3Cc3ccccc3)c2)c2ccccc12
InChIInChI=1S/C30H32ClN3/c31-30-13-12-27(34-20-23-11-10-22(17-32)28-8-4-5-9-29(23)28)16-24(30)15-26-19-33-18-25(26)14-21-6-2-1-3-7-21/h1-13,16,25-26,33-34H,14-15,17-20,32H2/t25-,26-/m0/s1
InChIKeyMABPZCLXEULCAX-UIOOFZCWSA-N
XLogP6.18
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.06
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloro-3-methoxyaniline
CID 68714095
1-[(3S,4S)-4-benzylpyrrolidin-3-yl]-N-methylmethanamine
CID 68835618
3-(aminomethyl)-4-chloro-N-[(3-iodo-4-methylphenyl)methyl]aniline
CID 174826801
5-(benzylamino)-2-chlorophenol
CID 68679266
5-(benzylamino)-2-chlorobenzenethiol
CID 4713024
3,4-dichloro-N-[(2-methylquinolin-4-yl)methyl]aniline
CID 79233028
N-[(2-chlorophenyl)methyl]-4-(2-phenylethoxy)aniline
CID 54800221
4-[(3S,4S)-4-benzylpyrrolidin-3-yl]benzene-1,2-diol;hydrobromide
CID 70050237
3-(chloromethyl)-N-[(2,5-dichlorophenyl)methyl]aniline
CID 65318262
3-benzyl-4-(2,3-dichlorophenyl)piperidine
CID 79310596
2-[(3,4-dichloroanilino)methyl]phenol
CID 5078127
N-[4-[(2-chlorophenyl)methylamino]phenyl]-2-phenylacetamide
CID 112982542

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)naphthalen-1-yl]methyl]-3-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline?
The IUPAC name of N-[[4-(aminomethyl)naphthalen-1-yl]methyl]-3-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline (CID 69413926) is N-[[4-(aminomethyl)naphthalen-1-yl]methyl]-3-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline.
What is the SMILES notation for N-[[4-(aminomethyl)naphthalen-1-yl]methyl]-3-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline?
The canonical SMILES for N-[[4-(aminomethyl)naphthalen-1-yl]methyl]-3-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline is NCc1ccc(CNc2ccc(Cl)c(C[C@H]3CNC[C@@H]3Cc3ccccc3)c2)c2ccccc12.
What is the InChIKey of N-[[4-(aminomethyl)naphthalen-1-yl]methyl]-3-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline?
The InChIKey is MABPZCLXEULCAX-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H32ClN3/c31-30-13-12-27(34-20-23-11-10-22(17-32)28-8-4-5-9-29(23)28)16-24(30)15-26-19-33-18-25(26)14-21-6-2-1-3-7-21/h1-13,16,25-26,33-34H,14-15,17-20,32H2/t25-,26-/m0/s1.
What are the key properties of N-[[4-(aminomethyl)naphthalen-1-yl]methyl]-3-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline?
N-[[4-(aminomethyl)naphthalen-1-yl]methyl]-3-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline has a molecular weight of 470.06 g/mol, XLogP of 6.18, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)naphthalen-1-yl]methyl]-3-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline is sourced from PubChem (CID 69413926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).