N-butyl-N'-cyclopropyl-N-ethyl-1-phenylethane-1,2-diamine

C17H28N2 — CID 55069938

IUPACN-butyl-N'-cyclopropyl-N-ethyl-1-phenylethane-1,2-diamine
SMILESCCCCN(CC)C(CNC1CC1)c1ccccc1
InChIInChI=1S/C17H28N2/c1-3-5-13-19(4-2)17(14-18-16-11-12-16)15-9-7-6-8-10-15/h6-10,16-18H,3-5,11-14H2,1-2H3
InChIKeyTXWKHPYJGCRVCS-UHFFFAOYSA-N
MW260.42 g/mol
LogP3.60
Rot. Bonds9

About N-butyl-N'-cyclopropyl-N-ethyl-1-phenylethane-1,2-diamine

N-butyl-N'-cyclopropyl-N-ethyl-1-phenylethane-1,2-diamine (PubChem CID 55069938) has the molecular formula C17H28N2 and a molecular weight of 260.42 g/mol. Its IUPAC name is N-butyl-N'-cyclopropyl-N-ethyl-1-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN-butyl-N'-cyclopropyl-N-ethyl-1-phenylethane-1,2-diamine
PubChem CID55069938
Molecular FormulaC17H28N2
Molecular Weight260.42 g/mol
Exact Mass260.23
IUPAC NameN-butyl-N'-cyclopropyl-N-ethyl-1-phenylethane-1,2-diamine
SMILESCCCCN(CC)C(CNC1CC1)c1ccccc1
InChIInChI=1S/C17H28N2/c1-3-5-13-19(4-2)17(14-18-16-11-12-16)15-9-7-6-8-10-15/h6-10,16-18H,3-5,11-14H2,1-2H3
InChIKeyTXWKHPYJGCRVCS-UHFFFAOYSA-N
XLogP3.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-cyclopropyl-N-ethyl-1-phenylethane-1,2-diamine?
The IUPAC name of N-butyl-N'-cyclopropyl-N-ethyl-1-phenylethane-1,2-diamine (CID 55069938) is N-butyl-N'-cyclopropyl-N-ethyl-1-phenylethane-1,2-diamine.
What is the SMILES notation for N-butyl-N'-cyclopropyl-N-ethyl-1-phenylethane-1,2-diamine?
The canonical SMILES for N-butyl-N'-cyclopropyl-N-ethyl-1-phenylethane-1,2-diamine is CCCCN(CC)C(CNC1CC1)c1ccccc1.
What is the InChIKey of N-butyl-N'-cyclopropyl-N-ethyl-1-phenylethane-1,2-diamine?
The InChIKey is TXWKHPYJGCRVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-3-5-13-19(4-2)17(14-18-16-11-12-16)15-9-7-6-8-10-15/h6-10,16-18H,3-5,11-14H2,1-2H3.
What are the key properties of N-butyl-N'-cyclopropyl-N-ethyl-1-phenylethane-1,2-diamine?
N-butyl-N'-cyclopropyl-N-ethyl-1-phenylethane-1,2-diamine has a molecular weight of 260.42 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-cyclopropyl-N-ethyl-1-phenylethane-1,2-diamine is sourced from PubChem (CID 55069938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).