N,N-bis(2-chloroethyl)-4-[[4-[(1-methylquinolin-4-ylidene)amino]phenyl]methyl]aniline

C27H27Cl2N3 — CID 10004636

IUPACN,N-bis(2-chloroethyl)-4-[[4-[(1-methylquinolin-4-ylidene)amino]phenyl]methyl]aniline
SMILESCn1cc/c(=N\c2ccc(Cc3ccc(N(CCCl)CCCl)cc3)cc2)c2ccccc21
InChIInChI=1S/C27H27Cl2N3/c1-31-17-14-26(25-4-2-3-5-27(25)31)30-23-10-6-21(7-11-23)20-22-8-12-24(13-9-22)32(18-15-28)19-16-29/h2-14,17H,15-16,18-20H2,1H3/b30-26+
InChIKeyCZBKEYVZNKSAQE-URGPHPNLSA-N
MW464.44 g/mol
LogP6.29
Rot. Bonds8

About N,N-bis(2-chloroethyl)-4-[[4-[(1-methylquinolin-4-ylidene)amino]phenyl]methyl]aniline

N,N-bis(2-chloroethyl)-4-[[4-[(1-methylquinolin-4-ylidene)amino]phenyl]methyl]aniline (PubChem CID 10004636) has the molecular formula C27H27Cl2N3 and a molecular weight of 464.44 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-4-[[4-[(1-methylquinolin-4-ylidene)amino]phenyl]methyl]aniline.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-4-[[4-[(1-methylquinolin-4-ylidene)amino]phenyl]methyl]aniline
PubChem CID10004636
Molecular FormulaC27H27Cl2N3
Molecular Weight464.44 g/mol
Exact Mass463.16
IUPAC NameN,N-bis(2-chloroethyl)-4-[[4-[(1-methylquinolin-4-ylidene)amino]phenyl]methyl]aniline
SMILESCn1cc/c(=N\c2ccc(Cc3ccc(N(CCCl)CCCl)cc3)cc2)c2ccccc21
InChIInChI=1S/C27H27Cl2N3/c1-31-17-14-26(25-4-2-3-5-27(25)31)30-23-10-6-21(7-11-23)20-22-8-12-24(13-9-22)32(18-15-28)19-16-29/h2-14,17H,15-16,18-20H2,1H3/b30-26+
InChIKeyCZBKEYVZNKSAQE-URGPHPNLSA-N
XLogP6.29
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-4-[[4-[(1-methylquinolin-4-ylidene)amino]phenyl]methyl]aniline?
The IUPAC name of N,N-bis(2-chloroethyl)-4-[[4-[(1-methylquinolin-4-ylidene)amino]phenyl]methyl]aniline (CID 10004636) is N,N-bis(2-chloroethyl)-4-[[4-[(1-methylquinolin-4-ylidene)amino]phenyl]methyl]aniline.
What is the SMILES notation for N,N-bis(2-chloroethyl)-4-[[4-[(1-methylquinolin-4-ylidene)amino]phenyl]methyl]aniline?
The canonical SMILES for N,N-bis(2-chloroethyl)-4-[[4-[(1-methylquinolin-4-ylidene)amino]phenyl]methyl]aniline is Cn1cc/c(=N\c2ccc(Cc3ccc(N(CCCl)CCCl)cc3)cc2)c2ccccc21.
What is the InChIKey of N,N-bis(2-chloroethyl)-4-[[4-[(1-methylquinolin-4-ylidene)amino]phenyl]methyl]aniline?
The InChIKey is CZBKEYVZNKSAQE-URGPHPNLSA-N. The full InChI is InChI=1S/C27H27Cl2N3/c1-31-17-14-26(25-4-2-3-5-27(25)31)30-23-10-6-21(7-11-23)20-22-8-12-24(13-9-22)32(18-15-28)19-16-29/h2-14,17H,15-16,18-20H2,1H3/b30-26+.
What are the key properties of N,N-bis(2-chloroethyl)-4-[[4-[(1-methylquinolin-4-ylidene)amino]phenyl]methyl]aniline?
N,N-bis(2-chloroethyl)-4-[[4-[(1-methylquinolin-4-ylidene)amino]phenyl]methyl]aniline has a molecular weight of 464.44 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-4-[[4-[(1-methylquinolin-4-ylidene)amino]phenyl]methyl]aniline is sourced from PubChem (CID 10004636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).