(3S)-1-N-cyclopropyl-4-phenylbutane-1,3-diamine

C13H20N2 — CID 129054273

IUPAC(3S)-1-N-cyclopropyl-4-phenylbutane-1,3-diamine
SMILESN[C@H](CCNC1CC1)Cc1ccccc1
InChIInChI=1S/C13H20N2/c14-12(8-9-15-13-6-7-13)10-11-4-2-1-3-5-11/h1-5,12-13,15H,6-10,14H2/t12-/m1/s1
InChIKeyLSCANPKUXBFYFM-GFCCVEGCSA-N
MW204.32 g/mol
LogP1.70
Rot. Bonds6

About (3S)-1-N-cyclopropyl-4-phenylbutane-1,3-diamine

(3S)-1-N-cyclopropyl-4-phenylbutane-1,3-diamine (PubChem CID 129054273) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is (3S)-1-N-cyclopropyl-4-phenylbutane-1,3-diamine.

Molecular Properties

Compound Name(3S)-1-N-cyclopropyl-4-phenylbutane-1,3-diamine
PubChem CID129054273
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name(3S)-1-N-cyclopropyl-4-phenylbutane-1,3-diamine
SMILESN[C@H](CCNC1CC1)Cc1ccccc1
InChIInChI=1S/C13H20N2/c14-12(8-9-15-13-6-7-13)10-11-4-2-1-3-5-11/h1-5,12-13,15H,6-10,14H2/t12-/m1/s1
InChIKeyLSCANPKUXBFYFM-GFCCVEGCSA-N
XLogP1.70
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-cyclohexyl-3-phenylpropane-1,2-diamine
CID 61149481
(2R,5R)-1,6-diphenylhexane-2,5-diamine;methane
CID 160625551
(3-amino-4-phenylbutyl)carbamic acid
CID 68670324
1,4-diphenylbutan-2-amine
CID 60820174
2-benzyl-N'-cyclopropylpropane-1,3-diamine
CID 117241556
2-N-cyclopropyl-3-phenylpropane-1,2-diamine
CID 62070151
N-(2-cyclopropyl-3-phenylpropyl)cyclopropanamine
CID 104819239
1-[3-(aminomethyl)cyclobutyl]-3-(3-amino-4-phenylbutyl)urea
CID 166259436
(2S,5R)-1,7-diphenylheptane-2,5-diamine
CID 126603451
2-benzyl-3-(cyclopropylamino)propan-1-ol
CID 117241557
2-[3-[(3-amino-4-phenylbutyl)carbamoylamino]cyclobutyl]acetamide
CID 166369486
1-cyclopentyl-2-phenylethanamine
CID 50988646

Frequently Asked Questions

What is the IUPAC name of (3S)-1-N-cyclopropyl-4-phenylbutane-1,3-diamine?
The IUPAC name of (3S)-1-N-cyclopropyl-4-phenylbutane-1,3-diamine (CID 129054273) is (3S)-1-N-cyclopropyl-4-phenylbutane-1,3-diamine.
What is the SMILES notation for (3S)-1-N-cyclopropyl-4-phenylbutane-1,3-diamine?
The canonical SMILES for (3S)-1-N-cyclopropyl-4-phenylbutane-1,3-diamine is N[C@H](CCNC1CC1)Cc1ccccc1.
What is the InChIKey of (3S)-1-N-cyclopropyl-4-phenylbutane-1,3-diamine?
The InChIKey is LSCANPKUXBFYFM-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H20N2/c14-12(8-9-15-13-6-7-13)10-11-4-2-1-3-5-11/h1-5,12-13,15H,6-10,14H2/t12-/m1/s1.
What are the key properties of (3S)-1-N-cyclopropyl-4-phenylbutane-1,3-diamine?
(3S)-1-N-cyclopropyl-4-phenylbutane-1,3-diamine has a molecular weight of 204.32 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-N-cyclopropyl-4-phenylbutane-1,3-diamine is sourced from PubChem (CID 129054273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).