N-[[4-[3-[ethyl(methyl)amino]propyl]phenyl]methyl]butan-2-amine;molecular hydrogen;propane

C20H40N2 — CID 166461654

IUPACN-[[4-[3-[ethyl(methyl)amino]propyl]phenyl]methyl]butan-2-amine;molecular hydrogen;propane
SMILESCCC.CCC(C)NCc1ccc(CCCN(C)CC)cc1.[H][H]
InChIInChI=1S/C17H30N2.C3H8.H2/c1-5-15(3)18-14-17-11-9-16(10-12-17)8-7-13-19(4)6-2;1-3-2;/h9-12,15,18H,5-8,13-14H2,1-4H3;3H2,1-2H3;1H
InChIKeyCCEZKJBOVSGLQR-UHFFFAOYSA-N
MW308.55 g/mol
LogP5.12
Rot. Bonds9

About N-[[4-[3-[ethyl(methyl)amino]propyl]phenyl]methyl]butan-2-amine;molecular hydrogen;propane

N-[[4-[3-[ethyl(methyl)amino]propyl]phenyl]methyl]butan-2-amine;molecular hydrogen;propane (PubChem CID 166461654) has the molecular formula C20H40N2 and a molecular weight of 308.55 g/mol. Its IUPAC name is N-[[4-[3-[ethyl(methyl)amino]propyl]phenyl]methyl]butan-2-amine;molecular hydrogen;propane.

Molecular Properties

Compound NameN-[[4-[3-[ethyl(methyl)amino]propyl]phenyl]methyl]butan-2-amine;molecular hydrogen;propane
PubChem CID166461654
Molecular FormulaC20H40N2
Molecular Weight308.55 g/mol
Exact Mass308.32
IUPAC NameN-[[4-[3-[ethyl(methyl)amino]propyl]phenyl]methyl]butan-2-amine;molecular hydrogen;propane
SMILESCCC.CCC(C)NCc1ccc(CCCN(C)CC)cc1.[H][H]
InChIInChI=1S/C17H30N2.C3H8.H2/c1-5-15(3)18-14-17-11-9-16(10-12-17)8-7-13-19(4)6-2;1-3-2;/h9-12,15,18H,5-8,13-14H2,1-4H3;3H2,1-2H3;1H
InChIKeyCCEZKJBOVSGLQR-UHFFFAOYSA-N
XLogP5.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.55
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-N-methyl-3-[4-(methylaminomethyl)phenyl]propan-1-amine;molecular hydrogen;propane
CID 155739258
4-[[[(2R)-butan-2-yl]amino]methyl]-N,N-diethylaniline
CID 40649734
3-[4-(aminomethyl)phenyl]-N-ethyl-N-methylpropan-1-amine
CID 155740431
N-[(4-ethylphenyl)methyl]butan-2-amine;hydrochloride
CID 17291451
N-ethyl-N,N'-dimethyl-N'-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]ethane-1,2-diamine
CID 155750962
(2R)-N-[[4-(2-methylpropyl)phenyl]methyl]butan-2-amine
CID 94682877
N-[(4-propan-2-ylphenyl)methyl]butan-2-amine
CID 4723370
(2S)-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 39245142
4-[2-(butan-2-ylamino)ethyl]-N,N-dimethylaniline
CID 115715577
N-[(4-ethenylphenyl)methyl]butan-2-amine
CID 90317811
4-[(butan-2-ylamino)methyl]-N,N,2-trimethylaniline
CID 115890541
3-N-[(4-ethylphenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 54963961

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[ethyl(methyl)amino]propyl]phenyl]methyl]butan-2-amine;molecular hydrogen;propane?
The IUPAC name of N-[[4-[3-[ethyl(methyl)amino]propyl]phenyl]methyl]butan-2-amine;molecular hydrogen;propane (CID 166461654) is N-[[4-[3-[ethyl(methyl)amino]propyl]phenyl]methyl]butan-2-amine;molecular hydrogen;propane.
What is the SMILES notation for N-[[4-[3-[ethyl(methyl)amino]propyl]phenyl]methyl]butan-2-amine;molecular hydrogen;propane?
The canonical SMILES for N-[[4-[3-[ethyl(methyl)amino]propyl]phenyl]methyl]butan-2-amine;molecular hydrogen;propane is CCC.CCC(C)NCc1ccc(CCCN(C)CC)cc1.[H][H].
What is the InChIKey of N-[[4-[3-[ethyl(methyl)amino]propyl]phenyl]methyl]butan-2-amine;molecular hydrogen;propane?
The InChIKey is CCEZKJBOVSGLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2.C3H8.H2/c1-5-15(3)18-14-17-11-9-16(10-12-17)8-7-13-19(4)6-2;1-3-2;/h9-12,15,18H,5-8,13-14H2,1-4H3;3H2,1-2H3;1H.
What are the key properties of N-[[4-[3-[ethyl(methyl)amino]propyl]phenyl]methyl]butan-2-amine;molecular hydrogen;propane?
N-[[4-[3-[ethyl(methyl)amino]propyl]phenyl]methyl]butan-2-amine;molecular hydrogen;propane has a molecular weight of 308.55 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[ethyl(methyl)amino]propyl]phenyl]methyl]butan-2-amine;molecular hydrogen;propane is sourced from PubChem (CID 166461654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).