N,N-dimethyl-4-[3-(2-methylpropyl)-1,4-diazepan-1-yl]aniline

C17H29N3 — CID 64944334

IUPACN,N-dimethyl-4-[3-(2-methylpropyl)-1,4-diazepan-1-yl]aniline
SMILESCC(C)CC1CN(c2ccc(N(C)C)cc2)CCCN1
InChIInChI=1S/C17H29N3/c1-14(2)12-15-13-20(11-5-10-18-15)17-8-6-16(7-9-17)19(3)4/h6-9,14-15,18H,5,10-13H2,1-4H3
InChIKeyLAYIBGLPFLOCJO-UHFFFAOYSA-N
MW275.44 g/mol
LogP2.97
Rot. Bonds4

About N,N-dimethyl-4-[3-(2-methylpropyl)-1,4-diazepan-1-yl]aniline

N,N-dimethyl-4-[3-(2-methylpropyl)-1,4-diazepan-1-yl]aniline (PubChem CID 64944334) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-(2-methylpropyl)-1,4-diazepan-1-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[3-(2-methylpropyl)-1,4-diazepan-1-yl]aniline
PubChem CID64944334
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC NameN,N-dimethyl-4-[3-(2-methylpropyl)-1,4-diazepan-1-yl]aniline
SMILESCC(C)CC1CN(c2ccc(N(C)C)cc2)CCCN1
InChIInChI=1S/C17H29N3/c1-14(2)12-15-13-20(11-5-10-18-15)17-8-6-16(7-9-17)19(3)4/h6-9,14-15,18H,5,10-13H2,1-4H3
InChIKeyLAYIBGLPFLOCJO-UHFFFAOYSA-N
XLogP2.97
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3-(2-methylpropyl)-1,4-diazepan-1-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[3-(2-methylpropyl)-1,4-diazepan-1-yl]aniline (CID 64944334) is N,N-dimethyl-4-[3-(2-methylpropyl)-1,4-diazepan-1-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[3-(2-methylpropyl)-1,4-diazepan-1-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[3-(2-methylpropyl)-1,4-diazepan-1-yl]aniline is CC(C)CC1CN(c2ccc(N(C)C)cc2)CCCN1.
What is the InChIKey of N,N-dimethyl-4-[3-(2-methylpropyl)-1,4-diazepan-1-yl]aniline?
The InChIKey is LAYIBGLPFLOCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-14(2)12-15-13-20(11-5-10-18-15)17-8-6-16(7-9-17)19(3)4/h6-9,14-15,18H,5,10-13H2,1-4H3.
What are the key properties of N,N-dimethyl-4-[3-(2-methylpropyl)-1,4-diazepan-1-yl]aniline?
N,N-dimethyl-4-[3-(2-methylpropyl)-1,4-diazepan-1-yl]aniline has a molecular weight of 275.44 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[3-(2-methylpropyl)-1,4-diazepan-1-yl]aniline is sourced from PubChem (CID 64944334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).